N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 536954
• 分子式: C17H15FN2O2S
• 平均质量: 330.3766032
• 单一同位素质量: 330.08382695
• SMILES: n1c(CC(=O)NCc2oc(cc2)c2ccc(cc2)F)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1ccc(o1)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN2O2S/c1-11-20-14(10-23-11)8-17(21)19-9-15-6-7-16(22-15)12-2-4-13(18)5-3-12/h2-7,10H,8-9H2,1H3,(H,19,21)
• InChIKey: HQBNVVOAGYIVGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[5-(4-fluorophenyl)-2-furyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.693637
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6887257
• LogD (pH = 7.4): 2.6900644
• Log P: 2.6900835
• 摩尔折射率: 85.5952 cm^3
• 极化性: 33.66989 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.53
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 5