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

• ChemBase编号: 485246
• 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)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3O)c2cccnc2)cc(c1)OC
• InChI: InChI=1S/C23H24N2O4/c1-27-20-8-16(9-21(12-20)28-2)14-25-6-7-29-23-19(15-25)10-18(11-22(23)26)17-4-3-5-24-13-17/h3-5,8-13,26H,6-7,14-15H2,1-2H3
• InChIKey: VFVHFPSIXOUEKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.603385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8978019
• LogD (pH = 7.4): 3.045238
• Log P: 3.1205645
• 摩尔折射率: 111.5941 cm^3
• 极化性: 44.452103 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: -3.38
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 3