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

• ChemBase编号: 756671
• 分子式: C17H19FN2O2S
• 平均质量: 334.4083632
• 单一同位素质量: 334.11512708
• SMILES: n1c(c(sc1)CCN(C(=O)CCC(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C17H19FN2O2S/c1-12-16(23-11-19-12)9-10-20(2)17(22)8-7-15(21)13-3-5-14(18)6-4-13/h3-6,11H,7-10H2,1-2H3
• InChIKey: XOJKAIAYHQWQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.027642
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0742764
• LogD (pH = 7.4): 2.0746
• Log P: 2.0746043
• 摩尔折射率: 88.2481 cm^3
• 极化性: 33.318073 Å^3
• 极化表面积: 50.27 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: 0
• Log P: 1.86
• LOG S: -3.23
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 7