N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 824944
• 分子式: C17H18ClFN2OS
• 平均质量: 352.8540232
• 单一同位素质量: 352.08124011
• SMILES: c1(CN(C2CC2)C(=O)CCc2c(ncs2)C)c(F)cccc1Cl
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)CCc1scnc1C
• InChI: InChI=1S/C17H18ClFN2OS/c1-11-16(23-10-20-11)7-8-17(22)21(12-5-6-12)9-13-14(18)3-2-4-15(13)19/h2-4,10,12H,5-9H2,1H3
• InChIKey: GQOIAMUFBYLCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5550256
• LogD (pH = 7.4): 3.5553548
• Log P: 3.555359
• 摩尔折射率: 90.1652 cm^3
• 极化性: 34.427483 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.92
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6