1-{2-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 772897
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCN1C(=O)CCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCN1CCCC1=O
• InChI: InChI=1S/C21H23ClN2O3/c22-18-4-1-3-15(12-18)16-11-17-14-23(7-8-24-6-2-5-20(24)26)9-10-27-21(17)19(25)13-16/h1,3-4,11-13,25H,2,5-10,14H2
• InChIKey: FNEKQLZBNRKVBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6430235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6477945
• LogD (pH = 7.4): 2.8970792
• Log P: 3.005693
• 摩尔折射率: 106.2024 cm^3
• 极化性: 42.25935 Å^3
• 极化表面积: 53.01 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: 2.71
• LOG S: -4.33
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4