N-[2-(dimethylamino)ethyl]-3,5,7-trimethyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 446402
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)CC1CCCO1)C
• InChI: InChI=1S/C21H31N3O2/c1-14-11-15(2)19-18(12-14)16(3)20(22-19)21(25)24(9-8-23(4)5)13-17-7-6-10-26-17/h11-12,17,22H,6-10,13H2,1-5H3
• InChIKey: MVRAZXMSLIGCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3,5,7-trimethyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3,5,7-trimethyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3,5,7-trimethyl-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.051903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4132751
• LogD (pH = 7.4): 2.1686726
• Log P: 3.267499
• 摩尔折射率: 107.2912 cm^3
• 极化性: 41.740047 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: 1.53
• LOG S: -3.11
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6