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

• ChemBase编号: 681811
• 分子式: C19H23NO5S
• 平均质量: 377.45462
• 单一同位素质量: 377.12969384
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H23NO5S/c1-13-3-4-17(26-13)14-9-15-11-20(18(22)12-24-8-7-23-2)5-6-25-19(15)16(21)10-14/h3-4,9-10,21H,5-8,11-12H2,1-2H3
• InChIKey: YILPRPRGZDSXDJ-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]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(2-methoxyethoxy)ethanone
• 别名: 4-[(2-methoxyethoxy)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: 9.521122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3578715
• LogD (pH = 7.4): 2.354662
• Log P: 2.3579125
• 摩尔折射率: 99.9263 cm^3
• 极化性: 39.577927 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.7
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6