7-(2-methylphenyl)-4-(piperidin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 697505
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C1)C1CCNCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C1CCNCC1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O2/c1-15-4-2-3-5-19(15)16-12-17-14-23(18-6-8-22-9-7-18)10-11-25-21(17)20(24)13-16/h2-5,12-13,18,22,24H,6-11,14H2,1H3
• InChIKey: SBJOQNSGACZOOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.54475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1753777
• LogD (pH = 7.4): 0.42559284
• Log P: 2.2579222
• 摩尔折射率: 101.4096 cm^3
• 极化性: 40.69728 Å^3
• 极化表面积: 44.73 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: 3.06
• LOG S: -3.27
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 2