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

• ChemBase编号: 772591
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: N1(C(=O)c2ncncc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)c1ccncn1
• InChI: InChI=1S/C21H19N3O3/c1-14-4-2-3-5-17(14)15-10-16-12-24(8-9-27-20(16)19(25)11-15)21(26)18-6-7-22-13-23-18/h2-7,10-11,13,25H,8-9,12H2,1H3
• InChIKey: ZYQKQDMJIOASCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9859037
• LogD (pH = 7.4): 2.9834857
• Log P: 2.9859366
• 摩尔折射率: 102.4872 cm^3
• 极化性: 39.750767 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.26
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2