3-(2-fluorophenyl)-N-methyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)propanamide

• ChemBase编号: 833503
• 分子式: C20H19FN2OS
• 平均质量: 354.4410632
• 单一同位素质量: 354.12021246
• SMILES: C(=O)(CC(c1c(F)cccc1)c1ccccc1)N(Cc1nccs1)C
• Canonical SMILES: O=C(N(Cc1nccs1)C)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C20H19FN2OS/c1-23(14-19-22-11-12-25-19)20(24)13-17(15-7-3-2-4-8-15)16-9-5-6-10-18(16)21/h2-12,17H,13-14H2,1H3
• InChIKey: SFGNWTYGLTXXMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)propanamide
• 别名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-(1,3-thiazol-2-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.715736
• LogD (pH = 7.4): 3.7159271
• Log P: 3.7159297
• 摩尔折射率: 97.5902 cm^3
• 极化性: 37.358315 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: 2.99
• LOG S: -4.46
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6