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

• ChemBase编号: 733322
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCn1cncc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCn1cncc1)c1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-16-4-2-3-5-19(16)17-12-18-14-23(8-9-24-7-6-22-15-24)10-11-26-21(18)20(25)13-17/h2-7,12-13,15,25H,8-11,14H2,1H3
• InChIKey: ROKUYLLRSDIUAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.649078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4690311
• LogD (pH = 7.4): 3.0520413
• Log P: 3.3494546
• 摩尔折射率: 103.1937 cm^3
• 极化性: 40.673653 Å^3
• 极化表面积: 50.52 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: 2.99
• LOG S: -3.29
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4