N-[2-(azepan-1-yl)-2-phenylethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 516115
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C22H29N3O2/c1-16-14-17(2)24-22(27)20(16)21(26)23-15-19(18-10-6-5-7-11-18)25-12-8-3-4-9-13-25/h5-7,10-11,14,19H,3-4,8-9,12-13,15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: VBQCNGSJLZSARR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[2-(1-azepanyl)-2-phenylethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.038511
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6109121
• LogD (pH = 7.4): 1.0050529
• Log P: 2.564092
• 摩尔折射率: 109.9845 cm^3
• 极化性: 41.79736 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.26
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5