4-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 368177
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(=O)N(CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)Cc1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C25H32N4O2/c1-19(2)12-29-16-22(31-18-21-8-6-7-11-26-21)15-28(17-25(29)30)14-20-13-27(3)24-10-5-4-9-23(20)24/h4-11,13,19,22H,12,14-18H2,1-3H3
• InChIKey: QIAGXTOQQCOFJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-indol-3-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(1-methylindol-3-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-isobutyl-4-[(1-methyl-1H-indol-3-yl)methyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2485662
• LogD (pH = 7.4): 2.7855802
• Log P: 3.029316
• 摩尔折射率: 122.7065 cm^3
• 极化性: 48.959564 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -3.11
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6