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

• ChemBase编号: 836564
• 分子式: C19H20N2O5S
• 平均质量: 388.4375
• 单一同位素质量: 388.10929275
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CN2C(=O)OCC2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)CN1CCOC1=O
• InChI: InChI=1S/C19H20N2O5S/c1-12-2-3-16(27-12)13-8-14-10-20(4-6-25-18(14)15(22)9-13)17(23)11-21-5-7-26-19(21)24/h2-3,8-9,22H,4-7,10-11H2,1H3
• InChIKey: IEQDWRAIWJKLML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.521123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1451275
• LogD (pH = 7.4): 2.1419182
• Log P: 2.1451685
• 摩尔折射率: 99.7842 cm^3
• 极化性: 39.393772 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.71
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3