N-methyl-2-propyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 337521
• 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)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C20H27N3OS/c1-3-8-19-21-18(15-25-19)20(24)22(2)13-16-9-4-5-10-17(16)14-23-11-6-7-12-23/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3
• InChIKey: YZMZPXHZSPLGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-propyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-propyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-propyl-N-[2-(1-pyrrolidinylmethyl)benzyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43878335
• LogD (pH = 7.4): 2.0167081
• Log P: 3.6557178
• 摩尔折射率: 104.1311 cm^3
• 极化性: 39.665672 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.3
• LOG S: -3.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7