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

• ChemBase编号: 585805
• 分子式: C15H14ClFN2OS
• 平均质量: 324.8008632
• 单一同位素质量: 324.04993998
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C15H14ClFN2OS/c1-9-18-14(8-21-9)15(20)19(10-5-6-10)7-11-12(16)3-2-4-13(11)17/h2-4,8,10H,5-7H2,1H3
• InChIKey: YLWWCCGPGDMONW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.33
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 3.23

JChem

• 摩尔折射率: 81.0519 cm^3
• 极化性: 30.585373 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3757274
• LogD (pH = 7.4): 3.3757303
• Log P: 3.3757303