2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 739208
• Molecular Formular: C30H30N4O5
• Molecular Mass: 526.583
• Monoisotopic Mass: 526.22162008
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N1Cc2c(CC1)cccc2)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N1CCc2c(C1)cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H30N4O5/c1-20-26(32-39-31-20)17-33(2)15-25-13-22(23-8-10-28-29(14-23)38-19-37-28)7-9-27(25)36-18-30(35)34-12-11-21-5-3-4-6-24(21)16-34/h3-10,13-14H,11-12,15-19H2,1-2H3
• InChIKey: FTBVJGOCUCEUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: 1-{5-(1,3-benzodioxol-5-yl)-2-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethoxy]phenyl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.539488
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7575772
• LogD (pH = 7.4): 3.4161696
• Log P: 3.436345
• Molar Refractivity: 146.6419 cm^3
• Polarizability: 57.19692 Å^3
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.74
• LOG S: -3.67
• Polar Surface Area: 90.16 Å^2
• Rotatable Bonds: 8