4-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 834604
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(nc(on1)C)N1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1onc(n1)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H17N3O3S/c1-10-3-4-15(24-10)12-7-13-9-20(17-18-11(2)23-19-17)5-6-22-16(13)14(21)8-12/h3-4,7-8,21H,5-6,9H2,1-2H3
• InChIKey: PQKHHDJQTJPJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7230694
• LogD (pH = 7.4): 3.7198613
• Log P: 3.7231119
• 摩尔折射率: 93.6595 cm^3
• 极化性: 35.378212 Å^3
• 极化表面积: 71.62 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: 1
• Log P: 1.8
• LOG S: -3.24
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 2