4-[(8-methoxyquinolin-2-yl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 778807
• 分子式: C27H30N6O3
• 平均质量: 486.5655
• 单一同位素质量: 486.23793885
• SMILES: N1(C(=O)CN(CC(C1)OCc1cnccc1)Cc1nc2c(OC)cccc2cc1)Cc1cn(nc1)C
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CC(OCc2cccnc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C27H30N6O3/c1-31-13-21(12-29-31)14-33-17-24(36-19-20-5-4-10-28-11-20)16-32(18-26(33)34)15-23-9-8-22-6-3-7-25(35-2)27(22)30-23/h3-13,24H,14-19H2,1-2H3
• InChIKey: YUFKSWZHTFOHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-methoxyquinolin-2-yl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(8-methoxyquinolin-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(8-methoxy-2-quinolinyl)methyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-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): 1.172127
• LogD (pH = 7.4): 1.6064038
• Log P: 1.6148912
• 摩尔折射率: 146.8796 cm^3
• 极化性: 53.74268 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.69
• LOG S: -0.71
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 7