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

• ChemBase编号: 839048
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(ccc2c1cccc2)CC(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-17-15-19(7-9-22-17)23-10-4-11-24(14-13-23)21(26)16-25-12-8-18-5-2-3-6-20(18)25/h2-3,5-9,12,15H,4,10-11,13-14,16H2,1H3
• InChIKey: VPLMJPVNUKLGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-1-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(indol-1-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{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): 0.6780374
• LogD (pH = 7.4): 0.87298465
• Log P: 2.125974
• 摩尔折射率: 103.59 cm^3
• 极化性: 40.52032 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: 3.1
• LOG S: -4.39
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3