N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 754664
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(c(c2c(s1)CCCC2)C(=O)NC)NC(=O)c1[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: CNC(=O)c1c(NC(=O)c2cc(=O)c3c([nH]2)cccc3)sc2c1CCCC2
• InChI: InChI=1S/C20H19N3O3S/c1-21-19(26)17-12-7-3-5-9-16(12)27-20(17)23-18(25)14-10-15(24)11-6-2-4-8-13(11)22-14/h2,4,6,8,10H,3,5,7,9H2,1H3,(H,21,26)(H,22,24)(H,23,25)
• InChIKey: GJMLNJXAXPLBSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-{3-[(methylamino)carbonyl]-4,5,6,7-tetrahydro-1-benzothien-2-yl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.2568583
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.2601485
• LogD (pH = 7.4): 3.9179244
• Log P: 4.2673063
• 摩尔折射率: 108.2624 cm^3
• 极化性: 38.565884 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.8
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3