6-{[benzyl(methyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 604702
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)C)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O2/c1-28(16-18-8-3-2-4-9-18)17-20-14-15-22(24(29)26-20)25(30)27-23-13-7-11-19-10-5-6-12-21(19)23/h2-6,8-10,12,14-15,23H,7,11,13,16-17H2,1H3,(H,26,29)(H,27,30)
• InChIKey: LFEYNHGUMDTGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[benzyl(methyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[benzyl(methyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: 6-{[benzyl(methyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.170251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1918737
• LogD (pH = 7.4): 2.8800585
• Log P: 3.3224869
• 摩尔折射率: 121.3351 cm^3
• 极化性: 45.795933 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -5.14
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6