1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 471786
• 分子式: C25H28N2O5
• 平均质量: 436.50022
• 单一同位素质量: 436.19982201
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C(=O)CC)C)c(ccc2OC)OC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C25H28N2O5/c1-6-22(28)27-9-10-32-25-17(14-27)12-16(13-21(25)31-5)18-11-15(2)23-19(29-3)7-8-20(30-4)24(23)26-18/h7-8,11-13H,6,9-10,14H2,1-5H3
• InChIKey: ORFRYIVASHSDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 1-[7-(5,8-dimethoxy-4-methylquinolin-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-9-methoxy-4-propionyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.74022
• LogD (pH = 7.4): 3.7439666
• Log P: 3.7440145
• 摩尔折射率: 121.1093 cm^3
• 极化性: 49.41779 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.27
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 1