N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1-benzothiophene-2-carboxamide

• ChemBase编号: 537521
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)sc2c(c1)cccc2
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc2c(s1)cccc2)C)C
• InChI: InChI=1S/C19H20N2OS/c1-13-8-9-20-16(10-13)11-14(2)21(3)19(22)18-12-15-6-4-5-7-17(15)23-18/h4-10,12,14H,11H2,1-3H3
• InChIKey: QXRGGRUYALOGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8377244
• LogD (pH = 7.4): 4.031786
• Log P: 4.034984
• 摩尔折射率: 94.1469 cm^3
• 极化性: 37.1836 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.98
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4