N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 836312
• 分子式: C18H23N3OS2
• 平均质量: 361.52472
• 单一同位素质量: 361.12825437
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cnc(s1)CN1CCCC1)C
• InChI: InChI=1S/C18H23N3OS2/c1-20(12-14-6-5-7-15(10-14)23-2)18(22)16-11-19-17(24-16)13-21-8-3-4-9-21/h5-7,10-11H,3-4,8-9,12-13H2,1-2H3
• InChIKey: CMFJSPZGYGPVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.782648
• LogD (pH = 7.4): 2.7824357
• Log P: 2.8355215
• 摩尔折射率: 102.7045 cm^3
• 极化性: 39.118027 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.26
• LOG S: -3.77
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6