N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-indole-7-carboxamide

• ChemBase编号: 721316
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(CC1OCCC1)CCN(C)C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1cccc2c1[nH]c(c2C)C)CC1CCCO1)C
• InChI: InChI=1S/C20H29N3O2/c1-14-15(2)21-19-17(14)8-5-9-18(19)20(24)23(11-10-22(3)4)13-16-7-6-12-25-16/h5,8-9,16,21H,6-7,10-13H2,1-4H3
• InChIKey: PMWOEQBZELHRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-indole-7-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-(oxolan-2-ylmethyl)-1H-indole-7-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2,3-dimethyl-N-(tetrahydrofuran-2-ylmethyl)-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.082428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33403242
• LogD (pH = 7.4): 1.4213605
• Log P: 2.5202165
• 摩尔折射率: 102.481 cm^3
• 极化性: 39.969578 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.93
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6