2-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 605118
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c1-16-20(19-9-2-3-10-21(19)24-16)13-22(26)25(15-18-8-6-12-27-18)14-17-7-4-5-11-23-17/h2-5,7,9-11,18,24H,6,8,12-15H2,1H3
• InChIKey: DEGKVNURZKAXTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(2-methyl-1H-indol-3-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(2-methyl-1H-indol-3-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.48
• LOG S: -2.67
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.538904
• LogD (pH = 7.4): 2.556361
• Log P: 2.5565886
• 摩尔折射率: 105.4056 cm^3
• 极化性: 41.90435 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.262468
• 质子受体: 3
• 质子供体: 1