N-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl}methyl)azetidine-3-carboxamide

• ChemBase ID: 671513
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(Cc2cc3c(cc2C)OCCO3)CC(CNC(=O)C2CNC2)CC1
• Canonical SMILES: O=C(C1CNC1)NCC1CCN(C1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H27N3O3/c1-13-6-17-18(25-5-4-24-17)7-15(13)12-22-3-2-14(11-22)8-21-19(23)16-9-20-10-16/h6-7,14,16,20H,2-5,8-12H2,1H3,(H,21,23)
• InChIKey: SKIBREGDOWXMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl}methyl)azetidine-3-carboxamide
• IUPAC Traditional name: N-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl}methyl)azetidine-3-carboxamide
• Synonyms: N-({1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidin-3-yl}methyl)azetidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.364115
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.5411344
• LogD (pH = 7.4): -2.6274977
• Log P: 0.5550652
• Molar Refractivity: 96.4647 cm^3
• Polarizability: 37.619625 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.04
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5