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

• ChemBase编号: 589868
• 分子式: C15H16FN3O2S
• 平均质量: 321.3698432
• 单一同位素质量: 321.09472599
• SMILES: n1c(CC(=O)NCCNC(=O)c2ccc(cc2)F)csc1C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C15H16FN3O2S/c1-10-19-13(9-22-10)8-14(20)17-6-7-18-15(21)11-2-4-12(16)5-3-11/h2-5,9H,6-8H2,1H3,(H,17,20)(H,18,21)
• InChIKey: CSRMEMNYGNWYFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.146606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2128165
• LogD (pH = 7.4): 1.2141573
• Log P: 1.2141745
• 摩尔折射率: 81.6421 cm^3
• 极化性: 30.63469 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.48
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6