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

• ChemBase编号: 426936
• 分子式: C22H27ClN2O2
• 平均质量: 386.91498
• 单一同位素质量: 386.17610579
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H27ClN2O2/c1-24-8-3-6-20(24)7-9-25-10-11-27-22-18(15-25)12-17(14-21(22)26)16-4-2-5-19(23)13-16/h2,4-5,12-14,20,26H,3,6-11,15H2,1H3
• InChIKey: INPMINPLJZJZQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.411584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39991498
• LogD (pH = 7.4): 1.6519732
• Log P: 3.3650973
• 摩尔折射率: 111.1125 cm^3
• 极化性: 44.439034 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: 3.76
• LOG S: -4.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4