2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 659331
• 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)NCc1sc(nc1C)CCC)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)Cc1c(C)[nH]c2c1cccc2F)C
• InChI: InChI=1S/C19H22FN3OS/c1-4-6-18-22-12(3)16(25-18)10-21-17(24)9-14-11(2)23-19-13(14)7-5-8-15(19)20/h5,7-8,23H,4,6,9-10H2,1-3H3,(H,21,24)
• InChIKey: HUUYLGDPKLOVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.389579
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3828
• LogD (pH = 7.4): 3.3839824
• Log P: 3.3839974
• 摩尔折射率: 98.4023 cm^3
• 极化性: 38.250328 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: 3.2
• LOG S: -4.55
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6