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

• ChemBase编号: 720744
• 分子式: C16H18FN3O2S
• 平均质量: 335.3964232
• 单一同位素质量: 335.11037605
• SMILES: n1c(c(sc1)CCNC(=O)CCNC(=O)c1ccc(cc1)F)C
• Canonical SMILES: O=C(NCCc1scnc1C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O2S/c1-11-14(23-10-20-11)6-8-18-15(21)7-9-19-16(22)12-2-4-13(17)5-3-12/h2-5,10H,6-9H2,1H3,(H,18,21)(H,19,22)
• InChIKey: LYYFWVIWIUZVMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2574022
• LogD (pH = 7.4): 1.2577261
• Log P: 1.2577302
• 摩尔折射率: 86.8144 cm^3
• 极化性: 32.45913 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.93
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7