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

• ChemBase编号: 605155
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)Cc1ncc(c(c1)O)OC
• Canonical SMILES: COc1cnc(cc1O)CN1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C23H24N2O4/c1-15-3-5-16(6-4-15)17-9-18-13-25(7-8-29-23(18)21(27)10-17)14-19-11-20(26)22(28-2)12-24-19/h3-6,9-12,27H,7-8,13-14H2,1-2H3,(H,24,26)
• InChIKey: GMDSDBOKYQCUAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.581933
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4018917
• LogD (pH = 7.4): 3.5633104
• Log P: 3.5695639
• 摩尔折射率: 111.6308 cm^3
• 极化性: 44.29741 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.85
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 4