methyl 6-{[methyl(oxolan-3-yl)amino]methyl}-3-(2-phenoxyacetamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 795339
• 分子式: C23H25N3O5S
• 平均质量: 455.5267
• 单一同位素质量: 455.15149192
• SMILES: c1(c(c2c(s1)nc(CN(C1CCOC1)C)cc2)NC(=O)COc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)COc1ccccc1)ccc(n2)CN(C1COCC1)C
• InChI: InChI=1S/C23H25N3O5S/c1-26(16-10-11-30-13-16)12-15-8-9-18-20(21(23(28)29-2)32-22(18)24-15)25-19(27)14-31-17-6-4-3-5-7-17/h3-9,16H,10-14H2,1-2H3,(H,25,27)
• InChIKey: NDKDECZNVRNAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[methyl(oxolan-3-yl)amino]methyl}-3-(2-phenoxyacetamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[methyl(oxolan-3-yl)amino]methyl}-3-(2-phenoxyacetamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[methyl(tetrahydro-3-furanyl)amino]methyl}-3-[(phenoxyacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.650977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6856599
• LogD (pH = 7.4): 3.218824
• Log P: 3.4636855
• 摩尔折射率: 121.4589 cm^3
• 极化性: 47.102448 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.16
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 8