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

• ChemBase编号: 601259
• 分子式: C22H20FN3OS
• 平均质量: 393.4771032
• 单一同位素质量: 393.1311115
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)Cc1nc(sc1)C)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C22H20FN3OS/c1-13-19-9-15(11-24-21(27)10-18-12-28-14(2)25-18)3-8-20(19)26-22(13)16-4-6-17(23)7-5-16/h3-9,12,26H,10-11H2,1-2H3,(H,24,27)
• InChIKey: OLRDBZLDTVTOTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.150642
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2406626
• LogD (pH = 7.4): 4.242003
• Log P: 4.24202
• 摩尔折射率: 109.332 cm^3
• 极化性: 43.734043 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.47
• LOG S: -5.03
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5