N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 773769
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)NCC(COc1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)OCC(CNC(=O)c1cc2c(n1C)ccc(c2)C)O
• InChI: InChI=1S/C21H24N2O4/c1-14-4-9-19-15(10-14)11-20(23(19)2)21(25)22-12-16(24)13-27-18-7-5-17(26-3)6-8-18/h4-11,16,24H,12-13H2,1-3H3,(H,22,25)
• InChIKey: KEWYFJUIEFZRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,5-dimethylindole-2-carboxamide
• 别名: N-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.062606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.659466
• LogD (pH = 7.4): 2.659466
• Log P: 2.659466
• 摩尔折射率: 103.9129 cm^3
• 极化性: 40.824226 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: 2.89
• LOG S: -4.35
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7