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

• ChemBase编号: 485047
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c([nH]nc1CCC(=O)N1Cc2c(c(cc(c2)c2ccc(cc2)C)O)OCC1)N
• Canonical SMILES: Cc1ccc(cc1)c1cc2CN(CCOc2c(c1)O)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C21H23N5O3/c1-13-2-4-14(5-3-13)15-10-16-12-26(8-9-29-20(16)17(27)11-15)19(28)7-6-18-23-21(22)25-24-18/h2-5,10-11,27H,6-9,12H2,1H3,(H3,22,23,24,25)
• InChIKey: VSCBJTVPZMUFTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.427869
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.7325494
• LogD (pH = 7.4): 2.7262547
• Log P: 2.7647135
• 摩尔折射率: 111.4916 cm^3
• 极化性: 42.491405 Å^3
• 极化表面积: 117.36 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: 3
• Log P: 1.48
• LOG S: -3.33
• 极化表面积: 117.36 Å^2
• 可自由旋转的化学键: 4