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

• ChemBase编号: 377271
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(nc(sc1)CCC)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H27N3OS/c1-3-6-19-22-18(14-25-19)20(24)21-10-12-23-11-9-16(13-23)17-8-5-4-7-15(17)2/h4-5,7-8,14,16H,3,6,9-13H2,1-2H3,(H,21,24)
• InChIKey: HSFOCDHIHZNRGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.11993
• LogD (pH = 7.4): 2.8935015
• Log P: 3.7970147
• 摩尔折射率: 103.706 cm^3
• 极化性: 39.51791 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7