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

• ChemBase编号: 337732
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCC1COCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)CCC1COCC1
• InChI: InChI=1S/C21H24ClNO3/c22-19-3-1-2-16(11-19)17-10-18-13-23(6-4-15-5-8-25-14-15)7-9-26-21(18)20(24)12-17/h1-3,10-12,15,24H,4-9,13-14H2
• InChIKey: SMIRMQSMQYALGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.660942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3808122
• LogD (pH = 7.4): 3.1502879
• Log P: 3.8081982
• 摩尔折射率: 104.3103 cm^3
• 极化性: 41.74683 Å^3
• 极化表面积: 41.93 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: 3.2
• LOG S: -3.65
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4