N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 864650
• 分子式: C17H18ClFN2OS
• 平均质量: 352.8540232
• 单一同位素质量: 352.08124011
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1sc(c(n1)C)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H18ClFN2OS/c1-3-15-20-10(2)16(23-15)17(22)21(11-7-8-11)9-12-13(18)5-4-6-14(12)19/h4-6,11H,3,7-9H2,1-2H3
• InChIKey: GNMNYMKFFSZRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-2-ethyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9541564
• LogD (pH = 7.4): 3.9542246
• Log P: 3.9542255
• 摩尔折射率: 90.4264 cm^3
• 极化性: 34.161854 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: 2.66
• LOG S: -4.04
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5