7-(2-methylphenyl)-4-[2-(pyrrolidin-1-yl)ethyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 626738
• 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)CCN1CCCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCN1CCCC1)c1ccccc1C
• InChI: InChI=1S/C22H28N2O2/c1-17-6-2-3-7-20(17)18-14-19-16-24(11-10-23-8-4-5-9-23)12-13-26-22(19)21(25)15-18/h2-3,6-7,14-15,25H,4-5,8-13,16H2,1H3
• InChIKey: BKAWKJQGPUJMEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.797461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5645661
• LogD (pH = 7.4): 2.1066337
• Log P: 3.3833058
• 摩尔折射率: 106.8133 cm^3
• 极化性: 42.543877 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.98
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4