4-[(2,4-dimethoxy-3-methylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 612613
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C24H26N2O4/c1-16-22(28-2)7-6-18(23(16)29-3)14-26-9-10-30-24-20(15-26)11-19(12-21(24)27)17-5-4-8-25-13-17/h4-8,11-13,27H,9-10,14-15H2,1-3H3
• InChIKey: RTSQMWMSBHERBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.603385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.411201
• LogD (pH = 7.4): 3.5586424
• Log P: 3.633986
• 摩尔折射率: 116.6353 cm^3
• 极化性: 46.220116 Å^3
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.92
• LOG S: -3.47
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 3