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

• ChemBase编号: 319372
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: N1(C(=O)CN(Cc2nc3c(nc2C)cccc3)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C27H33N5O2/c1-20-26(30-25-12-6-5-11-24(25)29-20)17-31-15-23(34-19-21-8-7-13-28-14-21)16-32(27(33)18-31)22-9-3-2-4-10-22/h5-8,11-14,22-23H,2-4,9-10,15-19H2,1H3
• InChIKey: YONMERKLJFJHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[(3-methylquinoxalin-2-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-[(3-methylquinoxalin-2-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-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): 2.1323712
• LogD (pH = 7.4): 2.7054904
• Log P: 2.7190478
• 摩尔折射率: 129.9772 cm^3
• 极化性: 52.427456 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.27
• LOG S: -3.48
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6