1-(4-chlorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 509547
• 分子式: C18H21ClN2OS
• 平均质量: 348.89014
• 单一同位素质量: 348.10631198
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)N(CCc1c(ncs1)C)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C18H21ClN2OS/c1-13-16(23-12-20-13)8-11-21(2)17(22)18(9-3-10-18)14-4-6-15(19)7-5-14/h4-7,12H,3,8-11H2,1-2H3
• InChIKey: OAZXBSJXWROFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8707004
• LogD (pH = 7.4): 3.8710241
• Log P: 3.8710284
• 摩尔折射率: 94.7223 cm^3
• 极化性: 36.535725 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.54
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5