7-(pyridin-3-yl)-4-(pyrimidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 345911
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: N1(C(=O)c2ncncc2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)c1ccncn1
• InChI: InChI=1S/C19H16N4O3/c24-17-9-14(13-2-1-4-20-10-13)8-15-11-23(6-7-26-18(15)17)19(25)16-3-5-21-12-22-16/h1-5,8-10,12,24H,6-7,11H2
• InChIKey: XKJGKRBWSMMDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-3-yl)-4-(pyrimidine-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(pyridin-3-yl)-4-(pyrimidine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-pyridin-3-yl-4-(pyrimidin-4-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.195436
• LogD (pH = 7.4): 1.2513233
• Log P: 1.2548428
• 摩尔折射率: 95.2891 cm^3
• 极化性: 37.092316 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.98
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 2