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

• ChemBase编号: 737308
• 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)CCn1nccc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCn1cccn1)c1ccccc1C
• InChI: InChI=1S/C21H23N3O2/c1-16-5-2-3-6-19(16)17-13-18-15-23(9-10-24-8-4-7-22-24)11-12-26-21(18)20(25)14-17/h2-8,13-14,25H,9-12,15H2,1H3
• InChIKey: WVTKZHSPTVZQMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.647648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0218048
• LogD (pH = 7.4): 3.4768639
• Log P: 3.6721087
• 摩尔折射率: 114.2456 cm^3
• 极化性: 40.667606 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: 3.17
• LOG S: -3.45
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4