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

• ChemBase编号: 767383
• 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)OCc1ncccc1)Cc1ccccc1
• Canonical SMILES: O=C1CN(CC(CN1Cc1ccccc1)OCc1ccccn1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C28H29N5O2/c1-21-27(31-26-13-6-5-12-25(26)30-21)18-32-16-24(35-20-23-11-7-8-14-29-23)17-33(28(34)19-32)15-22-9-3-2-4-10-22/h2-14,24H,15-20H2,1H3
• InChIKey: WBXICTOGYJBSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[(3-methylquinoxalin-2-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-benzyl-4-[(3-methylquinoxalin-2-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-benzyl-4-[(3-methyl-2-quinoxalinyl)methyl]-6-(2-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): 2.2634802
• LogD (pH = 7.4): 2.7155688
• Log P: 2.7257223
• 摩尔折射率: 133.0534 cm^3
• 极化性: 53.55443 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: -3.04
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 7