2-(1-methyl-1H-indol-3-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 362520
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H26N4O/c1-17-14-19(8-9-23-17)25-10-5-11-26(13-12-25)22(27)15-18-16-24(2)21-7-4-3-6-20(18)21/h3-4,6-9,14,16H,5,10-13,15H2,1-2H3
• InChIKey: JFXRHLJEOSIOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indol-3-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-methylindol-3-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-methyl-3-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83780235
• LogD (pH = 7.4): 1.0327497
• Log P: 2.285739
• 摩尔折射率: 108.813 cm^3
• 极化性: 42.281452 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3