N-(2-methoxyethyl)-3,4,7-trimethyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide

• ChemBase编号: 598900
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(CCOc1ccccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)CCOc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c1-16-10-11-17(2)21-20(16)18(3)22(24-21)23(26)25(12-14-27-4)13-15-28-19-8-6-5-7-9-19/h5-11,24H,12-15H2,1-4H3
• InChIKey: NSGVJYWSCCDCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3,4,7-trimethyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3,4,7-trimethyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide
• 别名: N-(2-methoxyethyl)-3,4,7-trimethyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.19507
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4273396
• LogD (pH = 7.4): 4.4273396
• Log P: 4.4273396
• 摩尔折射率: 112.6131 cm^3
• 极化性: 43.84793 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.79
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 8