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

• ChemBase编号: 781575
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H23N3O3/c1-15-5-3-4-6-19(15)17-9-18-14-25(7-8-28-21(18)20(26)10-17)13-16-11-23-22(27-2)24-12-16/h3-6,9-12,26H,7-8,13-14H2,1-2H3
• InChIKey: OTNFFXCVWREGIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6458
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0732303
• LogD (pH = 7.4): 3.7412095
• Log P: 3.7646053
• 摩尔折射率: 108.9393 cm^3
• 极化性: 42.81363 Å^3
• 极化表面积: 67.71 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: 1
• Log P: 2.31
• LOG S: -2.92
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4