N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-methyl-1H-indole-4-carboxamide

• ChemBase编号: 759886
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c12ccn(c1cccc2C(=O)NCC(COc1cc(OC)ccc1)O)C
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1cccc2c1ccn2C)O
• InChI: InChI=1S/C20H22N2O4/c1-22-10-9-17-18(7-4-8-19(17)22)20(24)21-12-14(23)13-26-16-6-3-5-15(11-16)25-2/h3-11,14,23H,12-13H2,1-2H3,(H,21,24)
• InChIKey: GOEFAHXUBNNNDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-methyl-1H-indole-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-methylindole-4-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-methyl-1H-indole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0437155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2260435
• LogD (pH = 7.4): 2.2260435
• Log P: 2.2260437
• 摩尔折射率: 98.9942 cm^3
• 极化性: 39.059162 Å^3
• 极化表面积: 72.72 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.03
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7