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

• ChemBase编号: 746131
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)C2CCNCC2)Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)C1CCNCC1
• InChI: InChI=1S/C22H26N2O3/c1-15-4-2-3-5-19(15)17-12-18-14-24(10-11-27-21(18)20(25)13-17)22(26)16-6-8-23-9-7-16/h2-5,12-13,16,23,25H,6-11,14H2,1H3
• InChIKey: GFLSRZWUQRZUGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.530058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44890228
• LogD (pH = 7.4): 0.20667772
• Log P: 1.9731687
• 摩尔折射率: 105.956 cm^3
• 极化性: 42.176964 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 2