N-(1H-1,3-benzodiazol-2-yl)-2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]acetamide

• ChemBase ID: 638630
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(C1CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CN(C1CC1)Cc1ccc2c(c1)OCO2)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O3/c25-19(23-20-21-15-3-1-2-4-16(15)22-20)11-24(14-6-7-14)10-13-5-8-17-18(9-13)27-12-26-17/h1-5,8-9,14H,6-7,10-12H2,(H2,21,22,23,25)
• InChIKey: HCDCZXKUGYTKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-yl)-2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]acetamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-yl)-2-[(2H-1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]acetamide
• Synonyms: N-1H-benzimidazol-2-yl-2-[(1,3-benzodioxol-5-ylmethyl)(cyclopropyl)amino]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.554122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5697085
• LogD (pH = 7.4): 2.7856724
• Log P: 2.886234
• Molar Refractivity: 100.3245 cm^3
• Polarizability: 39.746113 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.2
• LOG S: -4.59
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6