ethyl 3-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]-6-methylthieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 703034
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: c1(c(c2c(s1)nc(cc2)C)NC(=O)N1CC(O)COCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)N1CCOCC(C1)O)ccc(n2)C
• InChI: InChI=1S/C17H21N3O5S/c1-3-25-16(22)14-13(12-5-4-10(2)18-15(12)26-14)19-17(23)20-6-7-24-9-11(21)8-20/h4-5,11,21H,3,6-9H2,1-2H3,(H,19,23)
• InChIKey: VXMSLIVAJIJHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(6-hydroxy-1,4-oxazepane-4-carbonyl)amino]-6-methylthieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: ethyl 3-(6-hydroxy-1,4-oxazepane-4-carbonylamino)-6-methylthieno[2,3-b]pyridine-2-carboxylate
• 别名: ethyl 3-{[(6-hydroxy-1,4-oxazepan-4-yl)carbonyl]amino}-6-methylthieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.822039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7751923
• LogD (pH = 7.4): 1.7756721
• Log P: 1.7758363
• 摩尔折射率: 96.7134 cm^3
• 极化性: 37.067932 Å^3
• 极化表面积: 100.99 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: 6
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.92
• 极化表面积: 100.99 Å^2
• 可自由旋转的化学键: 4