1-[9-hydroxy-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 530827
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)O)OCCN(C(=O)CCn2cnnc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccccc1C)CCn1cnnc1
• InChI: InChI=1S/C21H22N4O3/c1-15-4-2-3-5-18(15)16-10-17-12-25(8-9-28-21(17)19(26)11-16)20(27)6-7-24-13-22-23-14-24/h2-5,10-11,13-14,26H,6-9,12H2,1H3
• InChIKey: NYCXEFGSUYCJAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.644263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7254577
• LogD (pH = 7.4): 1.72331
• Log P: 1.7257642
• 摩尔折射率: 107.7904 cm^3
• 极化性: 41.36646 Å^3
• 极化表面积: 80.48 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: 1.61
• LOG S: -3.33
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4