2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide

• ChemBase编号: 620627
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(sc(nc1C)C)CC(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H27N3OS/c1-14-6-4-5-7-18(14)17-8-10-23(13-17)11-9-21-20(24)12-19-15(2)22-16(3)25-19/h4-7,17H,8-13H2,1-3H3,(H,21,24)
• InChIKey: XAMRHYQNVWZXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.69471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4190215
• LogD (pH = 7.4): 1.3214815
• Log P: 2.5100348
• 摩尔折射率: 103.2771 cm^3
• 极化性: 39.63604 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.77
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6