7-(3-chlorophenyl)-4-(4-hydroxybutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 431020
• 分子式: C19H22ClNO3
• 平均质量: 347.83588
• 单一同位素质量: 347.12882125
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)CCCCO
• Canonical SMILES: OCCCCN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClNO3/c20-17-5-3-4-14(11-17)15-10-16-13-21(6-1-2-8-22)7-9-24-19(16)18(23)12-15/h3-5,10-12,22-23H,1-2,6-9,13H2
• InChIKey: CSIKCLYALVPOIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.17

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.647647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3392249
• LogD (pH = 7.4): 3.0085745
• Log P: 3.4203715
• 摩尔折射率: 96.8191 cm^3
• 极化性: 38.718357 Å^3
• 极化表面积: 52.93 Å^2