N-(cyclopropylmethyl)-N-(2-methoxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 697443
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)CC1CC1
• InChI: InChI=1S/C18H24N2O2/c1-12-4-7-16-15(10-12)13(2)17(19-16)18(21)20(8-9-22-3)11-14-5-6-14/h4,7,10,14,19H,5-6,8-9,11H2,1-3H3
• InChIKey: PKFJYZILSLBLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.745223
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0504458
• LogD (pH = 7.4): 3.0504458
• Log P: 3.0504458
• 摩尔折射率: 88.9617 cm^3
• 极化性: 34.760754 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.94
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6