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

• ChemBase编号: 324146
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CCN2OCCC2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)CCN1CCCO1
• InChI: InChI=1S/C20H24N2O4S/c1-14-3-4-18(27-14)15-11-16-13-21(8-10-25-20(16)17(23)12-15)19(24)5-7-22-6-2-9-26-22/h3-4,11-12,23H,2,5-10,13H2,1H3
• InChIKey: BDLNLDMSAZZYON-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]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 4-(3-isoxazolidin-2-ylpropanoyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2088242
• LogD (pH = 7.4): 2.205768
• Log P: 2.2090206
• 摩尔折射率: 104.4064 cm^3
• 极化性: 41.513264 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.47
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4