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

• ChemBase编号: 782874
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCn1ncnc1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)CCn1cncn1)c1ccccc1C
• InChI: InChI=1S/C20H22N4O2/c1-15-4-2-3-5-18(15)16-10-17-12-23(6-7-24-14-21-13-22-24)8-9-26-20(17)19(25)11-16/h2-5,10-11,13-14,25H,6-9,12H2,1H3
• InChIKey: DUMUDMORBFJTBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.646834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5543414
• LogD (pH = 7.4): 2.8591216
• Log P: 2.985589
• 摩尔折射率: 113.4197 cm^3
• 极化性: 39.765236 Å^3
• 极化表面积: 63.41 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.58
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4