N-cyclohexyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 638064
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(=O)cccc1)CC(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccccn1)Cn1ccccc1=O
• InChI: InChI=1S/C19H23N3O2/c23-18-11-5-7-13-21(18)15-19(24)22(17-9-2-1-3-10-17)14-16-8-4-6-12-20-16/h4-8,11-13,17H,1-3,9-10,14-15H2
• InChIKey: NRNUXZUDQCSWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(2-oxopyridin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(2-oxopyridin-1(2H)-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.199009
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.728801
• LogD (pH = 7.4): 1.7462466
• Log P: 1.7464739
• 摩尔折射率: 93.5899 cm^3
• 极化性: 35.68476 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.45
• LOG S: -1.51
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5