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

• ChemBase编号: 462122
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12CN(Cc3cnc(nc3)NCC)CCOc1ccc(c2)CO
• Canonical SMILES: CCNc1ncc(cn1)CN1CCOc2c(C1)cc(CO)cc2
• InChI: InChI=1S/C17H22N4O2/c1-2-18-17-19-8-14(9-20-17)10-21-5-6-23-16-4-3-13(12-22)7-15(16)11-21/h3-4,7-9,22H,2,5-6,10-12H2,1H3,(H,18,19,20)
• InChIKey: REJRAQWWNIFTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.951457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0788562
• LogD (pH = 7.4): 1.07489
• Log P: 1.1274315
• 摩尔折射率: 92.0761 cm^3
• 极化性: 34.243885 Å^3
• 极化表面积: 70.51 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: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -0.9
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5