N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 732168
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: n1c(c(sc1C)CNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)CCC(=O)Nc1cc(C)ccc1F)C
• InChI: InChI=1S/C18H22FN3O2S/c1-4-14-16(25-12(3)21-14)10-20-17(23)7-8-18(24)22-15-9-11(2)5-6-13(15)19/h5-6,9H,4,7-8,10H2,1-3H3,(H,20,23)(H,22,24)
• InChIKey: XTFCHCOVYQBWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• 极化性: 36.161377 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.957738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.577985
• LogD (pH = 7.4): 2.579323
• Log P: 2.5793517
• 摩尔折射率: 97.055 cm^3

Provided by Chembridge

• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.0