N-(2H-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 832414
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccn1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O3/c24-19(21-15-5-6-17-18(12-15)26-14-25-17)23-9-3-8-22(10-11-23)13-16-4-1-2-7-20-16/h1-2,4-7,12H,3,8-11,13-14H2,(H,21,24)
• InChIKey: OGBOJBVGUAKQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.477914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26735604
• LogD (pH = 7.4): 1.3724949
• Log P: 1.4433482
• Molar Refractivity: 98.007 cm^3
• Polarizability: 37.515213 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -1.66
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3