1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)cyclobutane-1-carboxamide

• ChemBase编号: 656698
• 分子式: C16H17ClN2OS
• 平均质量: 320.83698
• 单一同位素质量: 320.07501185
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)N(Cc1nccs1)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C16H17ClN2OS/c1-19(11-14-18-9-10-21-14)15(20)16(7-2-8-16)12-3-5-13(17)6-4-12/h3-6,9-10H,2,7-8,11H2,1H3
• InChIKey: JGSBZJJWBCPKGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3915303
• LogD (pH = 7.4): 3.3917215
• Log P: 3.391724
• 摩尔折射率: 84.8083 cm^3
• 极化性: 32.945595 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.51
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4