2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide

• ChemBase编号: 599106
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: OC(c1ccccc1)CCN(C(=O)Cc1c(C)[nH]c2c1cccc2F)C
• InChI: InChI=1S/C21H23FN2O2/c1-14-17(16-9-6-10-18(22)21(16)23-14)13-20(26)24(2)12-11-19(25)15-7-4-3-5-8-15/h3-10,19,23,25H,11-13H2,1-2H3
• InChIKey: WMVPHSXFLWJXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.206608
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8465269
• LogD (pH = 7.4): 2.8465266
• Log P: 2.8465269
• 摩尔折射率: 100.8743 cm^3
• 极化性: 39.412292 Å^3
• 极化表面积: 56.33 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: 2.73
• LOG S: -4.12
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6