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

• ChemBase编号: 465773
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: N1(C(=O)CN(Cc2nc3c(nc2C)cccc3)CC(C1)OCc1cnccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2cccnc2)CN(CC1=O)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C25H31N5O2/c1-18(2)12-30-14-21(32-17-20-7-6-10-26-11-20)13-29(16-25(30)31)15-24-19(3)27-22-8-4-5-9-23(22)28-24/h4-11,18,21H,12-17H2,1-3H3
• InChIKey: FVDOHEVLXDQMRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.636565
• LogD (pH = 7.4): 2.1528049
• Log P: 2.1640806
• 摩尔折射率: 122.7072 cm^3
• 极化性: 49.472485 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.62
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6