2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 365774
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(nc(sc1)c1cc(C(N2CCCC2)C)ccc1)C(=O)N
• Canonical SMILES: CC(c1cccc(c1)c1scc(n1)C(=O)N)N1CCCC1
• InChI: InChI=1S/C16H19N3OS/c1-11(19-7-2-3-8-19)12-5-4-6-13(9-12)16-18-14(10-21-16)15(17)20/h4-6,9-11H,2-3,7-8H2,1H3,(H2,17,20)
• InChIKey: JPJKJFXRFOXPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3-thiazole-4-carboxamide
• 别名: 2-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.385715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5482412
• LogD (pH = 7.4): 1.0410452
• Log P: 2.6570687
• 摩尔折射率: 95.5769 cm^3
• 极化性: 33.065662 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.85
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4