N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 836102
• Molecular Formular: C21H24N4O5
• Molecular Mass: 412.43906
• Monoisotopic Mass: 412.17466989
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(=O)NCC1C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCC(N(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H24N4O5/c1-13-9-22-19(26)6-7-25(13)11-15-3-4-16(21(28)24-15)20(27)23-10-14-2-5-17-18(8-14)30-12-29-17/h2-5,8,13H,6-7,9-12H2,1H3,(H,22,26)(H,23,27)(H,24,28)
• InChIKey: IJZPUOACPBRNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167338
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.306687
• LogD (pH = 7.4): -0.703971
• Log P: -0.3907661
• Molar Refractivity: 110.2603 cm^3
• Polarizability: 41.84103 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.18
• LOG S: -2.51
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 5