6-phenyl-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 400626
• 分子式: C19H17N3O2S
• 平均质量: 351.42218
• 单一同位素质量: 351.1041478
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H17N3O2S/c23-17-14(8-9-15(21-17)13-5-2-1-3-6-13)19(24)22-11-4-7-16(22)18-20-10-12-25-18/h1-3,5-6,8-10,12,16H,4,7,11H2,(H,21,23)
• InChIKey: AVMFHIVRSMAEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-phenyl-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-phenyl-3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.108964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6164305
• LogD (pH = 7.4): 1.6158519
• Log P: 1.6166052
• 摩尔折射率: 97.8526 cm^3
• 极化性: 36.66888 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.62
• LOG S: -3.15
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3