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

• ChemBase编号: 319459
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(c(=O)[nH]c(cc1)CN(CCc1ccccc1)C)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H29N3O2/c1-29(17-16-19-8-3-2-4-9-19)18-21-14-15-23(25(30)27-21)26(31)28-24-13-7-11-20-10-5-6-12-22(20)24/h2-6,8-10,12,14-15,24H,7,11,13,16-18H2,1H3,(H,27,30)(H,28,31)
• InChIKey: DUEYJYGKJWDQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(2-phenylethyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[methyl(2-phenylethyl)amino]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: 6-{[methyl(2-phenylethyl)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: 10.185906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8236439
• LogD (pH = 7.4): 2.5876396
• Log P: 3.4856856
• 摩尔折射率: 126.0901 cm^3
• 极化性: 47.564766 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.84
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7