2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-(1,3-benzothiazol-2-ylmethyl)acetamide

• ChemBase ID: 336445
• Molecular Formular: C29H27N5O5S
• Molecular Mass: 557.62018
• Monoisotopic Mass: 557.17328999
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NCc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(Cc1nonc1C)C)c1ccc2c(c1)OCO2)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C29H27N5O5S/c1-18-23(33-39-32-18)15-34(2)14-21-11-19(20-8-10-25-26(12-20)38-17-37-25)7-9-24(21)36-16-28(35)30-13-29-31-22-5-3-4-6-27(22)40-29/h3-12H,13-17H2,1-2H3,(H,30,35)
• InChIKey: DPQBOWJHULNIIY-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]-N-(1,3-benzothiazol-2-ylmethyl)acetamide
• 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]-N-(1,3-benzothiazol-2-ylmethyl)acetamide
• Synonyms: 2-[4-(1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-(1,3-benzothiazol-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449262
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.70735
• LogD (pH = 7.4): 3.365993
• Log P: 3.3861728
• Molar Refractivity: 148.8333 cm^3
• Polarizability: 59.54419 Å^3
• Polar Surface Area: 111.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 1
• Log P: 3.79
• LOG S: -4.61
• Polar Surface Area: 111.84 Å^2
• Rotatable Bonds: 10