N-[2-(6-methylpyridin-2-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 561376
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCCc1nc(ccc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCCc1cccc(n1)C
• InChI: InChI=1S/C21H25N3O/c1-13-10-14(2)21-19(11-13)18(16(4)24-21)12-20(25)22-9-8-17-7-5-6-15(3)23-17/h5-7,10-11,24H,8-9,12H2,1-4H3,(H,22,25)
• InChIKey: XLKYVLNPEIPUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methylpyridin-2-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(6-methylpyridin-2-yl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[2-(6-methyl-2-pyridinyl)ethyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.851048
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1206264
• LogD (pH = 7.4): 3.30656
• Log P: 3.309549
• 摩尔折射率: 101.6275 cm^3
• 极化性: 39.895206 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.98
• LOG S: -2.89
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5