(4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

• ChemBase编号: 438346
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12CN(Cc3cnc(nc3)c3c(C)cccc3)CCOc1ccc(c2)CO
• Canonical SMILES: OCc1ccc2c(c1)CN(CCO2)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-16-4-2-3-5-20(16)22-23-11-18(12-24-22)13-25-8-9-27-21-7-6-17(15-26)10-19(21)14-25/h2-7,10-12,26H,8-9,13-15H2,1H3
• InChIKey: VWLNUTZEEDPDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol
• IUPAC传统名: (4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methanol
• 别名: (4-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.991461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.083554
• LogD (pH = 7.4): 3.3231027
• Log P: 3.4252496
• 摩尔折射率: 117.64 cm^3
• 极化性: 41.4785 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.98
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4