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

• ChemBase编号: 635311
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c12c(c(cc(c2)c2ccc(cc2)C)O)OCCN(C(=O)CCc2nc([nH]n2)C)C1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C22H24N4O3/c1-14-3-5-16(6-4-14)17-11-18-13-26(9-10-29-22(18)19(27)12-17)21(28)8-7-20-23-15(2)24-25-20/h3-6,11-12,27H,7-10,13H2,1-2H3,(H,23,24,25)
• InChIKey: RRKZNUSYDMHNSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.016524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0647852
• LogD (pH = 7.4): 3.0554192
• Log P: 3.0656114
• 摩尔折射率: 111.7586 cm^3
• 极化性: 43.118885 Å^3
• 极化表面积: 91.34 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: 2
• Log P: 2.0
• LOG S: -3.77
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 4