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

• ChemBase编号: 573052
• 分子式: C30H28N2O4
• 平均质量: 480.55432
• 单一同位素质量: 480.20490739
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)C(c1ccccc1)c1ccccc1)c1cccc(n1)OC
• InChI: InChI=1S/C30H28N2O4/c1-34-26-19-23(25-14-9-15-27(31-25)35-2)18-24-20-32(16-17-36-29(24)26)30(33)28(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18-19,28H,16-17,20H2,1-2H3
• InChIKey: WYMPIYUOURAYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2,2-diphenylethan-1-one
• IUPAC传统名: 1-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,2-diphenylethanone
• 别名: 4-(diphenylacetyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.4176855
• LogD (pH = 7.4): 5.4179854
• Log P: 5.4179893
• 摩尔折射率: 138.6047 cm^3
• 极化性: 54.988056 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.61
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4