7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(8-methoxyquinolin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 700668
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c1)OC)OCCN(C2)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc2c(n1)c(OC)ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C27H28N4O3/c1-17-14-28-18(2)25(29-17)20-12-21-15-31(10-11-34-27(21)24(13-20)33-4)16-22-9-8-19-6-5-7-23(32-3)26(19)30-22/h5-9,12-14H,10-11,15-16H2,1-4H3
• InChIKey: MDBVMESDSBPMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(8-methoxyquinolin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-9-methoxy-4-[(8-methoxyquinolin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(3,6-dimethyl-2-pyrazinyl)-9-methoxy-4-[(8-methoxy-2-quinolinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3085036
• LogD (pH = 7.4): 3.0670843
• Log P: 3.0941746
• 摩尔折射率: 129.6664 cm^3
• 极化性: 53.141453 Å^3
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.43
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 3