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

• ChemBase编号: 549092
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2O)c1cccnc1)OC
• InChI: InChI=1S/C23H24N2O4/c1-27-20-5-6-22(28-2)18(11-20)14-25-8-9-29-23-19(15-25)10-17(12-21(23)26)16-4-3-7-24-13-16/h3-7,10-13,26H,8-9,14-15H2,1-2H3
• InChIKey: SJVVRMWSCYHBTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.603177
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0354652
• LogD (pH = 7.4): 3.0650475
• Log P: 3.1205645
• 摩尔折射率: 111.5941 cm^3
• 极化性: 44.451355 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: 3.42
• LOG S: -3.33
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 3