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

• ChemBase编号: 822025
• 分子式: C29H31N3O6
• 平均质量: 517.57294
• 单一同位素质量: 517.22128573
• SMILES: c1(CC(=O)N2Cc3c(c(cc(c4nc5c(c(c4)C)c(ccc5OC)OC)c3)OC)OCC2)c(onc1C)C
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1c(C)noc1C)c1cc(C)c2c(n1)c(OC)ccc2OC
• InChI: InChI=1S/C29H31N3O6/c1-16-11-22(30-28-24(35-5)8-7-23(34-4)27(16)28)19-12-20-15-32(9-10-37-29(20)25(13-19)36-6)26(33)14-21-17(2)31-38-18(21)3/h7-8,11-13H,9-10,14-15H2,1-6H3
• InChIKey: JIEKHXGPDHLDPB-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]-2-(dimethyl-1,2-oxazol-4-yl)ethan-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]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 7-(5,8-dimethoxy-4-methyl-2-quinolinyl)-4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-9-methoxy-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): 3.5694535
• LogD (pH = 7.4): 3.5732467
• Log P: 3.5732954
• 摩尔折射率: 142.3875 cm^3
• 极化性: 56.6652 Å^3
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.39
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 3