3-(2H-1,3-benzodioxol-5-yl)-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]propanamide

• ChemBase ID: 490283
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1c(n(c2c1cc(cc2)CNC(=O)CCc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H21N3O3/c1-13-22-16-9-15(3-6-17(16)23(13)2)11-21-20(24)8-5-14-4-7-18-19(10-14)26-12-25-18/h3-4,6-7,9-10H,5,8,11-12H2,1-2H3,(H,21,24)
• InChIKey: BGFKHMIJCZZROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.4310484
• Log P: 2.4530017
• Molar Refractivity: 97.3129 cm^3
• Polarizability: 38.79153 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.239596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7939792

供应商提供(Chembridge)

• Log P: 2.5
• LOG S: -3.9
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1