4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-7-(4-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 454230
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c12c(c(cc(c1)c1ccc(cc1)C)O)OCCN(C2)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O3/c1-16-3-5-18(6-4-16)19-9-20-14-26(7-8-29-23(20)21(27)10-19)13-17-11-24-22(15-28-2)25-12-17/h3-6,9-12,27H,7-8,13-15H2,1-2H3
• InChIKey: YOZVXZBMQHTMNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.652316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7086954
• LogD (pH = 7.4): 3.46139
• Log P: 3.4906757
• 摩尔折射率: 113.6079 cm^3
• 极化性: 44.66158 Å^3
• 极化表面积: 67.71 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: 1.88
• LOG S: -2.65
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 5