N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 571883
• 分子式: C17H19FN4OS
• 平均质量: 346.4223632
• 单一同位素质量: 346.12636047
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCc1nc(sc1)N(C)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C17H19FN4OS/c1-10-13(12-5-4-6-14(18)16(12)20-10)7-15(23)19-8-11-9-24-17(21-11)22(2)3/h4-6,9,20H,7-8H2,1-3H3,(H,19,23)
• InChIKey: KEPVBGOQYLSYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(7-fluoro-2-methyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.483345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7253704
• LogD (pH = 7.4): 2.7257788
• Log P: 2.7257845
• 摩尔折射率: 93.7378 cm^3
• 极化性: 35.87698 Å^3
• 极化表面积: 61.02 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: 1.12
• LOG S: -2.68
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5