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

• ChemBase编号: 509790
• 分子式: C16H18FN3O2S
• 平均质量: 335.3964232
• 单一同位素质量: 335.11037605
• SMILES: c1(nccs1)C(N(C(=O)CCNC(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C16H18FN3O2S/c1-11(16-19-9-10-23-16)20(2)14(21)7-8-18-15(22)12-3-5-13(17)6-4-12/h3-6,9-11H,7-8H2,1-2H3,(H,18,22)
• InChIKey: OSJWANFGWOGXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]propanamide
• 别名: 4-fluoro-N-(3-{methyl[1-(1,3-thiazol-2-yl)ethyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5706987
• LogD (pH = 7.4): 1.5708641
• Log P: 1.5708662
• 摩尔折射率: 86.291 cm^3
• 极化性: 32.539387 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.82
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6