2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 414490
• 分子式: C18H20FN3O2S
• 平均质量: 361.4337032
• 单一同位素质量: 361.12602612
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(Cc1nccs1)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1c(C)[nH]c2c1cccc2F)Cc1nccs1
• InChI: InChI=1S/C18H20FN3O2S/c1-12-14(13-4-3-5-15(19)18(13)21-12)10-17(23)22(7-8-24-2)11-16-20-6-9-25-16/h3-6,9,21H,7-8,10-11H2,1-2H3
• InChIKey: LZUCLLCRANKFFP-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-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(2-methoxyethyl)-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.584071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1016922
• LogD (pH = 7.4): 2.1018832
• Log P: 2.1018858
• 摩尔折射率: 95.6253 cm^3
• 极化性: 37.286785 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.51
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7