1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 351550
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: N1(CC(=O)N2C(c3nccs3)CCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: O=C(N1CCCC1c1nccs1)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C18H19N3O2S/c22-16-8-7-13-4-1-2-5-14(13)21(16)12-17(23)20-10-3-6-15(20)18-19-9-11-24-18/h1-2,4-5,9,11,15H,3,6-8,10,12H2
• InChIKey: UJHGAJOPZWOSHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydroquinolin-2-one
• 别名: 1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.180304
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5730989
• LogD (pH = 7.4): 1.5732617
• Log P: 1.5732639
• 摩尔折射率: 91.4363 cm^3
• 极化性: 35.239468 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3