1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 604713
• 分子式: C16H17NO3S
• 平均质量: 303.37608
• 单一同位素质量: 303.09291441
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(=O)C
• Canonical SMILES: CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C16H17NO3S/c1-10-3-4-15(21-10)12-7-13-9-17(11(2)18)5-6-20-16(13)14(19)8-12/h3-4,7-8,19H,5-6,9H2,1-2H3
• InChIKey: DTEKKPWZSCBEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-acetyl-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.521126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5789685
• LogD (pH = 7.4): 2.5757592
• Log P: 2.5790095
• 摩尔折射率: 82.4294 cm^3
• 极化性: 32.6503 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 1