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

• ChemBase编号: 317819
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)CN(Cc2nc3c(nc2C)cccc3)CC(C1)O)Cc1cnccc1
• Canonical SMILES: OC1CN(CC(=O)N(C1)Cc1cccnc1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H23N5O2/c1-15-20(24-19-7-3-2-6-18(19)23-15)13-25-11-17(27)12-26(21(28)14-25)10-16-5-4-8-22-9-16/h2-9,17,27H,10-14H2,1H3
• InChIKey: CMPWKWCXTIGLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-4-[(3-methylquinoxalin-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-hydroxy-4-[(3-methylquinoxalin-2-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-hydroxy-4-[(3-methyl-2-quinoxalinyl)methyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19630165
• LogD (pH = 7.4): 0.2674277
• Log P: 0.27665082
• 摩尔折射率: 104.2118 cm^3
• 极化性: 42.025566 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -1.66
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4