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

• ChemBase编号: 606925
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(nc(sc1)C)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C18H23N3OS/c1-13-5-3-4-6-16(13)15-7-9-21(11-15)10-8-19-18(22)17-12-23-14(2)20-17/h3-6,12,15H,7-11H2,1-2H3,(H,19,22)
• InChIKey: RPLOGVQSXOWENG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.026843794
• LogD (pH = 7.4): 1.7466788
• Log P: 2.6519103
• 摩尔折射率: 94.4781 cm^3
• 极化性: 35.836227 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.19
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5