2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]acetamide

• ChemBase编号: 326094
• 分子式: C19H19FN2O2
• 平均质量: 326.3647632
• 单一同位素质量: 326.14305608
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)Cc1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(N(Cc1[nH]c2c(c1C)cccc2)C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H19FN2O2/c1-12-14-5-3-4-6-16(14)21-17(12)11-22(2)19(24)10-13-7-8-18(23)15(20)9-13/h3-9,21,23H,10-11H2,1-2H3
• InChIKey: AWMMOULEBZRJRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3466642
• LogD (pH = 7.4): 3.3067489
• Log P: 3.3471978
• 摩尔折射率: 91.7963 cm^3
• 极化性: 35.708027 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.26
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4