2-(2,5-dimethoxyphenyl)-1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 533149
• 分子式: C26H28N2O6
• 平均质量: 464.51032
• 单一同位素质量: 464.19473663
• SMILES: c12c(c(cc(c2)c2nc(OC)ccc2)OC)OCCN(C(=O)Cc2c(ccc(c2)OC)OC)C1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCOc2c(C1)cc(cc2OC)c1cccc(n1)OC)OC
• InChI: InChI=1S/C26H28N2O6/c1-30-20-8-9-22(31-2)18(13-20)15-25(29)28-10-11-34-26-19(16-28)12-17(14-23(26)32-3)21-6-5-7-24(27-21)33-4/h5-9,12-14H,10-11,15-16H2,1-4H3
• InChIKey: KBWUTNKCCOXPKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-[(2,5-dimethoxyphenyl)acetyl]-9-methoxy-7-(6-methoxy-2-pyridinyl)-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): 3.4255526
• LogD (pH = 7.4): 3.4258525
• Log P: 3.4258564
• 摩尔折射率: 126.8616 cm^3
• 极化性: 50.40267 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.37
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 3