5-[2-oxo-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]thiophene-2-carboxylic acid

• ChemBase编号: 534309
• 分子式: C17H15N3O4S
• 平均质量: 357.3837
• 单一同位素质量: 357.07832698
• SMILES: c1(sc(cc1)C(=O)O)C1c2c(NC(=O)C1)cc(N1C(=O)NCC1)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1ccc(s1)C(=O)O)N1CCNC1=O
• InChI: InChI=1S/C17H15N3O4S/c21-15-8-11(13-3-4-14(25-13)16(22)23)10-2-1-9(7-12(10)19-15)20-6-5-18-17(20)24/h1-4,7,11H,5-6,8H2,(H,18,24)(H,19,21)(H,22,23)
• InChIKey: YJARDHNFZNYJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-oxo-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[2-oxo-7-(2-oxoimidazolidin-1-yl)-3,4-dihydro-1H-quinolin-4-yl]thiophene-2-carboxylic acid
• 别名: 5-[2-oxo-7-(2-oxoimidazolidin-1-yl)-1,2,3,4-tetrahydroquinolin-4-yl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3369012
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.68705314
• LogD (pH = 7.4): -1.9572923
• Log P: 1.4607277
• 摩尔折射率: 92.42 cm^3
• 极化性: 34.15818 Å^3
• 极化表面积: 98.74 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: 4
• 质子供体: 3
• Log P: 0.9
• LOG S: -2.58
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 3