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

• ChemBase编号: 593128
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: N1(C(=O)C(Cn2ncnc2)C)Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)C(Cn1cncn1)C
• InChI: InChI=1S/C22H24N4O3/c1-15-3-5-17(6-4-15)18-9-19-12-25(7-8-29-21(19)20(27)10-18)22(28)16(2)11-26-14-23-13-24-26/h3-6,9-10,13-14,16,27H,7-8,11-12H2,1-2H3
• InChIKey: NYEVPUNZXUMLCJ-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]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 7-(4-methylphenyl)-4-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.650731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8650641
• LogD (pH = 7.4): 2.8629189
• Log P: 2.8653364
• 摩尔折射率: 122.3747 cm^3
• 极化性: 43.19879 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: 1.96
• LOG S: -3.73
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4