3-(2-fluorophenyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 747098
• 分子式: C21H21FN2OS
• 平均质量: 368.4676432
• 单一同位素质量: 368.13586252
• SMILES: n1c(c(sc1)CCNC(=O)CC(c1c(F)cccc1)c1ccccc1)C
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCCc1scnc1C
• InChI: InChI=1S/C21H21FN2OS/c1-15-20(26-14-24-15)11-12-23-21(25)13-18(16-7-3-2-4-8-16)17-9-5-6-10-19(17)22/h2-10,14,18H,11-13H2,1H3,(H,23,25)
• InChIKey: RICGJAKLGRBLDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.892931
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.97123
• LogD (pH = 7.4): 3.9715538
• Log P: 3.9715579
• 摩尔折射率: 102.6075 cm^3
• 极化性: 39.11347 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.89
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7