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

• ChemBase编号: 644054
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: n1c2c(c(cc1c1cc3c(c(c1)OC)OCCN(C3)C(=O)CC)C)cccc2OC
• Canonical SMILES: CCC(=O)N1CCOc2c(C1)cc(cc2OC)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C24H26N2O4/c1-5-22(27)26-9-10-30-24-17(14-26)12-16(13-21(24)29-4)19-11-15(2)18-7-6-8-20(28-3)23(18)25-19/h6-8,11-13H,5,9-10,14H2,1-4H3
• InChIKey: ZNEUHUXIAISNHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9007416
• LogD (pH = 7.4): 3.9016738
• Log P: 3.9016857
• 摩尔折射率: 114.6461 cm^3
• 极化性: 46.914677 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.33
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 1