N-cyclohexyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(thiophen-3-ylmethyl)propanamide

• ChemBase编号: 663110
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(Cc1cscc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1ccsc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H26N2O2S/c1-16-6-5-9-19(23)21(16)12-10-20(24)22(14-17-11-13-25-15-17)18-7-3-2-4-8-18/h5-6,9,11,13,15,18H,2-4,7-8,10,12,14H2,1H3
• InChIKey: DJAFZXDNSPMVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: N-cyclohexyl-3-(2-methyl-6-oxopyridin-1-yl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-cyclohexyl-3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1022017
• LogD (pH = 7.4): 3.102202
• Log P: 3.102202
• 摩尔折射率: 103.8933 cm^3
• 极化性: 38.918365 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.6
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 6