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

• ChemBase编号: 332331
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N1(C(=O)c2cnc(nc2)NC)Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C22H22N4O3/c1-14-3-5-15(6-4-14)16-9-17-13-26(7-8-29-20(17)19(27)10-16)21(28)18-11-24-22(23-2)25-12-18/h3-6,9-12,27H,7-8,13H2,1-2H3,(H,23,24,25)
• InChIKey: XFQDNEDMQTWOIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7515266
• LogD (pH = 7.4): 2.7492344
• Log P: 2.7516503
• 摩尔折射率: 112.999 cm^3
• 极化性: 42.725807 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.98
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 3