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

• ChemBase编号: 363512
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cnccc3)O)OCC2)ncn[nH]1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ncn[nH]1)c1cccnc1
• InChI: InChI=1S/C17H15N5O3/c23-14-7-12(11-2-1-3-18-8-11)6-13-9-22(4-5-25-15(13)14)17(24)16-19-10-20-21-16/h1-3,6-8,10,23H,4-5,9H2,(H,19,20,21)
• InChIKey: SEZCCCLOHJTCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-3-yl)-4-(1H-1,2,4-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(pyridin-3-yl)-4-(2H-1,2,4-triazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-pyridin-3-yl-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: 6.1735897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.64438087
• LogD (pH = 7.4): -0.3275138
• Log P: 0.5988264
• 摩尔折射率: 91.3355 cm^3
• 极化性: 34.828514 Å^3
• 极化表面积: 104.23 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: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.41
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 2