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

• ChemBase编号: 715323
• 分子式: C20H16N4O3S
• 平均质量: 392.43104
• 单一同位素质量: 392.09431139
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4csc5c4cccc5)c3)O)OCC2)ncn[nH]1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ncn[nH]1)c1csc2c1cccc2
• InChI: InChI=1S/C20H16N4O3S/c25-16-8-12(15-10-28-17-4-2-1-3-14(15)17)7-13-9-24(5-6-27-18(13)16)20(26)19-21-11-22-23-19/h1-4,7-8,10-11,25H,5-6,9H2,(H,21,22,23)
• InChIKey: WPVBHYSQLAPRSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-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-(1-benzothiophen-3-yl)-4-(2H-1,2,4-triazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(1-benzothien-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: 6.1580133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7974484
• LogD (pH = 7.4): 1.7669774
• Log P: 2.8814092
• 摩尔折射率: 106.8325 cm^3
• 极化性: 41.87402 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: 2.79
• LOG S: -4.44
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2