N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 604843
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O2/c1-15-10-16(2)22-20(11-15)19(17(3)24-22)12-21(26)25(8-9-27-4)14-18-6-5-7-23-13-18/h5-7,10-11,13,24H,8-9,12,14H2,1-4H3
• InChIKey: KCEVLWNSWDRUKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-(3-pyridinylmethyl)-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.857044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9641218
• LogD (pH = 7.4): 3.0353854
• Log P: 3.0363948
• 摩尔折射率: 108.799 cm^3
• 极化性: 42.47975 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.04
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7