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

• ChemBase编号: 766921
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: C1(CC1)(C(=O)NCCc1c(ncs1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)NCCc1scnc1C
• InChI: InChI=1S/C17H20N2OS/c1-12-3-5-14(6-4-12)17(8-9-17)16(20)18-10-7-15-13(2)19-11-21-15/h3-6,11H,7-10H2,1-2H3,(H,18,20)
• InChIKey: NBTMBLQFASWIEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.368314
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1118324
• LogD (pH = 7.4): 3.1121562
• Log P: 3.1121602
• 摩尔折射率: 85.461 cm^3
• 极化性: 32.742043 Å^3
• 极化表面积: 41.99 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: 1
• Log P: 2.25
• LOG S: -3.31
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5