7-(2-methylphenyl)-4-(1H-1,2,4-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 414847
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)O)OCC2)ncn[nH]1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ncn[nH]1)c1ccccc1C
• InChI: InChI=1S/C19H18N4O3/c1-12-4-2-3-5-15(12)13-8-14-10-23(19(25)18-20-11-21-22-18)6-7-26-17(14)16(24)9-13/h2-5,8-9,11,24H,6-7,10H2,1H3,(H,20,21,22)
• InChIKey: PGSMZOGGDPNEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(1H-1,2,4-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(2H-1,2,4-triazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(1H-1,2,4-triazol-5-ylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 6.1580296
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4348485
• LogD (pH = 7.4): 1.4046485
• Log P: 2.5188057
• 摩尔折射率: 98.5336 cm^3
• 极化性: 37.47257 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.69
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2