4-(2-methyl-1-benzothiophen-3-yl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 387753
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: c1(c(sc2c1cccc2)C)C1c2c(NC(=O)C1)cc(N1C(=O)NCC1)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1c(C)sc2c1cccc2)N1CCNC1=O
• InChI: InChI=1S/C21H19N3O2S/c1-12-20(15-4-2-3-5-18(15)27-12)16-11-19(25)23-17-10-13(6-7-14(16)17)24-9-8-22-21(24)26/h2-7,10,16H,8-9,11H2,1H3,(H,22,26)(H,23,25)
• InChIKey: CIPXYHUTKOVLQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-benzothiophen-3-yl)-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(2-methyl-1-benzothiophen-3-yl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(2-methyl-1-benzothien-3-yl)-7-(2-oxoimidazolidin-1-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.500449
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2797096
• LogD (pH = 7.4): 3.2797093
• Log P: 3.2797096
• 摩尔折射率: 106.8092 cm^3
• 极化性: 40.95497 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2