2-(3-fluorophenyl)-2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide

• ChemBase编号: 501900
• 分子式: C18H17FN2O3
• 平均质量: 328.3375832
• 单一同位素质量: 328.12232063
• SMILES: [nH]1c(cc2c1ccc(c2)OC)CNC(=O)C(c1cc(F)ccc1)O
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C(c1cccc(c1)F)O
• InChI: InChI=1S/C18H17FN2O3/c1-24-15-5-6-16-12(9-15)8-14(21-16)10-20-18(23)17(22)11-3-2-4-13(19)7-11/h2-9,17,21-22H,10H2,1H3,(H,20,23)
• InChIKey: SCLNPMAKVJELHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(3-fluorophenyl)-2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide
• 别名: 2-(3-fluorophenyl)-2-hydroxy-N-[(5-methoxy-1H-indol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.150398
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0408359
• LogD (pH = 7.4): 2.0408287
• Log P: 2.040836
• 摩尔折射率: 87.6789 cm^3
• 极化性: 34.636173 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.24
• LOG S: -3.51
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5