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

• ChemBase编号: 836977
• 分子式: C17H21FN2OS
• 平均质量: 320.4248432
• 单一同位素质量: 320.13586252
• SMILES: n1c(c(sc1)CCC(=O)NC(Cc1ccc(F)cc1)(C)C)C
• Canonical SMILES: O=C(NC(Cc1ccc(cc1)F)(C)C)CCc1scnc1C
• InChI: InChI=1S/C17H21FN2OS/c1-12-15(22-11-19-12)8-9-16(21)20-17(2,3)10-13-4-6-14(18)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,20,21)
• InChIKey: WJKQLUDEHFDYPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.83
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 2.68

JChem

• 摩尔折射率: 87.0645 cm^3
• 极化性: 33.224937 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.652099
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.247553
• LogD (pH = 7.4): 3.2478824
• Log P: 3.2478867