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

• ChemBase编号: 769943
• 分子式: C27H33N5O3
• 平均质量: 475.58262
• 单一同位素质量: 475.25833994
• SMILES: N1(C(=O)CN(Cc2nc3c(nc2C)cccc3)CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C27H33N5O3/c1-20-26(30-25-7-3-2-6-24(25)29-20)17-31-15-23(35-19-22-5-4-10-28-13-22)16-32(27(33)18-31)14-21-8-11-34-12-9-21/h2-7,10,13,21,23H,8-9,11-12,14-19H2,1H3
• InChIKey: GNOFLKUDFOUAIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8140487
• LogD (pH = 7.4): 1.3302885
• Log P: 1.3415642
• 摩尔折射率: 132.2565 cm^3
• 极化性: 53.109486 Å^3
• 极化表面积: 80.68 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: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -1.7
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7