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

• ChemBase编号: 665381
• 分子式: C28H29N5O2
• 平均质量: 467.56216
• 单一同位素质量: 467.23212519
• SMILES: N1(C(=O)CN(Cc2nc3c(nc2C)cccc3)CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1cccnc1)OCc1ccccc1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C28H29N5O2/c1-21-27(31-26-12-6-5-11-25(26)30-21)18-32-16-24(35-20-22-8-3-2-4-9-22)17-33(28(34)19-32)15-23-10-7-13-29-14-23/h2-14,24H,15-20H2,1H3
• InChIKey: DQPMFUICBQKOGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(3-methylquinoxalin-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(3-methylquinoxalin-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(3-methyl-2-quinoxalinyl)methyl]-1-(3-pyridinylmethyl)-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): 2.0782049
• LogD (pH = 7.4): 2.631809
• Log P: 2.6442504
• 摩尔折射率: 133.5756 cm^3
• 极化性: 53.553173 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: 3.98
• LOG S: -2.72
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7