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

• ChemBase编号: 600770
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-3-4-15(23-11)12-7-13-9-19(10-16(21)18-2)5-6-22-17(13)14(20)8-12/h3-4,7-8,20H,5-6,9-10H2,1-2H3,(H,18,21)
• InChIKey: YGAXDZNYLWYBDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8426924
• LogD (pH = 7.4): 2.2352476
• Log P: 2.2468321
• 摩尔折射率: 90.9617 cm^3
• 极化性: 36.018677 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.56
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3