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

• ChemBase编号: 817188
• 分子式: C17H16N4O3S
• 平均质量: 356.39894
• 单一同位素质量: 356.09431139
• SMILES: c1(C(=O)N2Cc3c(c(cc(c4sc(cc4)C)c3)O)OCC2)ncn[nH]1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C17H16N4O3S/c1-10-2-3-14(25-10)11-6-12-8-21(17(23)16-18-9-19-20-16)4-5-24-15(12)13(22)7-11/h2-3,6-7,9,22H,4-5,8H2,1H3,(H,18,19,20)
• InChIKey: RRFZSIGCAUEJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylthiophen-2-yl)-4-(1H-1,2,4-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(5-methylthiophen-2-yl)-4-(2H-1,2,4-triazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(5-methyl-2-thienyl)-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: 6.157983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.344426
• LogD (pH = 7.4): 1.313436
• Log P: 2.4283934
• 摩尔折射率: 95.4386 cm^3
• 极化性: 36.15946 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: 0.92
• LOG S: -2.58
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 2