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

• ChemBase编号: 854278
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1[nH]c2c(c1C)cc(cc2)C)O
• InChI: InChI=1S/C21H24N2O4/c1-13-7-8-19-18(9-13)14(2)20(23-19)21(25)22-11-15(24)12-27-17-6-4-5-16(10-17)26-3/h4-10,15,23-24H,11-12H2,1-3H3,(H,22,25)
• InChIKey: ILAFSSZGUKYWQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.602482
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9492114
• LogD (pH = 7.4): 2.9492111
• Log P: 2.9492114
• 摩尔折射率: 104.0574 cm^3
• 极化性: 40.828766 Å^3
• 极化表面积: 83.58 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: 3
• Log P: 4.18
• LOG S: -5.46
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 7