3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide

• ChemBase编号: 744030
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H22N2O2S/c1-13-5-4-8-18(22)20(13)10-9-17(21)19-11-14-12-23-16-7-3-2-6-15(14)16/h4-5,8,12H,2-3,6-7,9-11H2,1H3,(H,19,21)
• InChIKey: JRKXUOWUKJRTQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2-methyl-6-oxopyridin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• 别名: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.674794
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6639488
• LogD (pH = 7.4): 2.6639488
• Log P: 2.6639488
• 摩尔折射率: 95.4027 cm^3
• 极化性: 35.078514 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.83
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5