N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[(1-carbamoylethyl)(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 774008
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(C(=O)N)C)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CN(C(C(=O)N)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O5/c1-11(17(20)24)23(2)9-13-4-5-14(19(26)22-13)18(25)21-8-12-3-6-15-16(7-12)28-10-27-15/h3-7,11H,8-10H2,1-2H3,(H2,20,24)(H,21,25)(H,22,26)
• InChIKey: KNFJCKBNVGIUHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[(1-carbamoylethyl)(methyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-{[(1-carbamoylethyl)(methyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(2-amino-1-methyl-2-oxoethyl)(methyl)amino]methyl}-N-(1,3-benzodioxol-5-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.165113
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5314264
• LogD (pH = 7.4): -0.57565844
• Log P: -0.5277408
• 摩尔折射率: 102.7083 cm^3
• 极化性: 38.89279 Å^3
• 极化表面积: 122.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.06
• LOG S: -2.42
• 极化表面积: 126.75 Å^2
• 可自由旋转的化学键: 7