3,5,7-trimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 634413
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C23H27N3O2/c1-15-11-16(2)21-20(12-15)17(3)22(25-21)23(27)26(14-19-8-6-10-28-19)13-18-7-4-5-9-24-18/h4-5,7,9,11-12,19,25H,6,8,10,13-14H2,1-3H3
• InChIKey: WZCZMTCEOVWYMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8194559
• LogD (pH = 7.4): 3.8368998
• Log P: 3.8371272
• 摩尔折射率: 111.2056 cm^3
• 极化性: 43.38094 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.11
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5