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

• ChemBase编号: 583259
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C22H20N2O3/c1-15-5-2-3-7-19(15)17-11-18-14-24(9-10-27-21(18)20(25)12-17)22(26)16-6-4-8-23-13-16/h2-8,11-13,25H,9-10,14H2,1H3
• InChIKey: UPALIOVWXPVUGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.47

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.644232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.300982
• LogD (pH = 7.4): 3.303411
• Log P: 3.3059242
• 摩尔折射率: 104.038 cm^3
• 极化性: 40.645233 Å^3
• 极化表面积: 62.66 Å^2