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

• ChemBase编号: 756178
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C16H18N2O3S/c1-10-2-3-14(22-10)11-6-12-8-18(9-15(17)20)4-5-21-16(12)13(19)7-11/h2-3,6-7,19H,4-5,8-9H2,1H3,(H2,17,20)
• InChIKey: XIKCJIQPMSOJRY-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]acetamide
• IUPAC传统名: 2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
• 别名: 2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.522539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.733902
• LogD (pH = 7.4): 2.014756
• Log P: 2.023156
• 摩尔折射率: 86.065 cm^3
• 极化性: 34.17826 Å^3
• 极化表面积: 75.79 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: 1.58
• LOG S: -2.87
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3