4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 702311
• 分子式: C31H28N2O4
• 平均质量: 492.56502
• 单一同位素质量: 492.20490739
• SMILES: c12c(c(oc1cc(c(c2)OC)CN1Cc2c(c(cc(c2)c2cnccc2)O)OCC1)C)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1CN1CCOc3c(C1)cc(cc3O)c1cccnc1)oc(c2c1ccccc1)C
• InChI: InChI=1S/C31H28N2O4/c1-20-30(21-7-4-3-5-8-21)26-16-28(35-2)24(15-29(26)37-20)18-33-11-12-36-31-25(19-33)13-23(14-27(31)34)22-9-6-10-32-17-22/h3-10,13-17,34H,11-12,18-19H2,1-2H3
• InChIKey: HHWPNFZIWFPIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.603367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.071579
• LogD (pH = 7.4): 5.2104874
• Log P: 5.284146
• 摩尔折射率: 144.2579 cm^3
• 极化性: 59.1372 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.98
• LOG S: -6.41
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 4