N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 466911
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)Cc1cnn(c1)C
• InChI: InChI=1S/C21H28N4O2/c1-14-6-7-15(2)21-20(14)18(16(3)23-21)10-19(26)25(8-9-27-5)13-17-11-22-24(4)12-17/h6-7,11-12,23H,8-10,13H2,1-5H3
• InChIKey: FNOSFBXUSHKODO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.96477
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.681847
• LogD (pH = 7.4): 2.6819265
• Log P: 2.6819274
• 摩尔折射率: 119.8593 cm^3
• 极化性: 41.930527 Å^3
• 极化表面积: 63.15 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: 2.34
• LOG S: -3.88
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 7