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

• ChemBase编号: 762559
• 分子式: C19H22FN3OS
• 平均质量: 359.4608832
• 单一同位素质量: 359.14676156
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H22FN3OS/c1-11(2)19-23-13(10-25-19)7-8-21-17(24)9-15-12(3)22-18-14(15)5-4-6-16(18)20/h4-6,10-11,22H,7-9H2,1-3H3,(H,21,24)
• InChIKey: CVKBHXSNVPZZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.427974
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5359054
• LogD (pH = 7.4): 3.5370753
• Log P: 3.5370903
• 摩尔折射率: 98.1774 cm^3
• 极化性: 38.33283 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.31
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6