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

• ChemBase编号: 512217
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: n1c(c(sc1CCC)CNC(=O)CCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O2S/c1-3-4-17-22-12(2)15(25-17)11-21-16(23)9-10-20-18(24)13-5-7-14(19)8-6-13/h5-8H,3-4,9-11H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: FZRBILBGEVAQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]propanamide
• 别名: 4-fluoro-N-(3-{[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.311547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2360406
• LogD (pH = 7.4): 2.2372231
• Log P: 2.2372384
• 摩尔折射率: 95.6176 cm^3
• 极化性: 36.036907 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8