1-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 731505
• 分子式: C20H20N2O2S
• 平均质量: 352.45
• 单一同位素质量: 352.12454889
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H20N2O2S/c1-22-11-16(19(23)15-7-2-4-8-17(15)22)20(24)21-10-13-12-25-18-9-5-3-6-14(13)18/h2,4,7-8,11-12H,3,5-6,9-10H2,1H3,(H,21,24)
• InChIKey: ZFUYGOSAADRGHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)quinoline-3-carboxamide
• 别名: 1-methyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.049423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8794434
• LogD (pH = 7.4): 3.8794475
• Log P: 3.8794477
• 摩尔折射率: 101.1854 cm^3
• 极化性: 37.519253 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.5
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 3