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

• ChemBase编号: 506094
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCn1cccc1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCn1cccc1
• InChI: InChI=1S/C21H21ClN2O2/c22-19-5-3-4-16(13-19)17-12-18-15-24(9-8-23-6-1-2-7-23)10-11-26-21(18)20(25)14-17/h1-7,12-14,25H,8-11,15H2
• InChIKey: YJXWKMZYDLLCFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5336974
• LogD (pH = 7.4): 4.2113767
• Log P: 4.638432
• 摩尔折射率: 104.7613 cm^3
• 极化性: 41.649586 Å^3
• 极化表面积: 37.63 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: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.43
• 极化表面积: 37.63 Å^2
• 可自由旋转的化学键: 4