N-cyclohexyl-1,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 473073
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-15-13-19(20(25)23(3)16(15)2)21(26)24(18-10-5-4-6-11-18)14-17-9-7-8-12-22-17/h7-9,12-13,18H,4-6,10-11,14H2,1-3H3
• InChIKey: MUMLHIPVWBMALM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclohexyl-1,5,6-trimethyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.283505
• LogD (pH = 7.4): 2.3009405
• Log P: 2.3011677
• 摩尔折射率: 103.6807 cm^3
• 极化性: 39.367653 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4