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

• ChemBase编号: 730190
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CC1CNCCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CC1CCCNC1)c1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-16-5-2-3-7-20(16)18-11-19-15-24(14-17-6-4-8-23-13-17)9-10-26-22(19)21(25)12-18/h2-3,5,7,11-12,17,23,25H,4,6,8-10,13-15H2,1H3
• InChIKey: DHHAPQORICPUNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.57841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.98460215
• LogD (pH = 7.4): 0.7739079
• Log P: 2.6819139
• 摩尔折射率: 106.1288 cm^3
• 极化性: 42.543877 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -3.58
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3