methyl 3-(furan-2-amido)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 468629
• 分子式: C21H20N4O5S
• 平均质量: 440.4723
• 单一同位素质量: 440.11544076
• SMILES: c1(c(c2c(s1)nc(CN(C(c1nocc1)C)C)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccco1)ccc(n2)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C21H20N4O5S/c1-12(15-8-10-30-24-15)25(2)11-13-6-7-14-17(23-19(26)16-5-4-9-29-16)18(21(27)28-3)31-20(14)22-13/h4-10,12H,11H2,1-3H3,(H,23,26)
• InChIKey: GKJPSGXKUWTEGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-6-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.4537525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2111354
• LogD (pH = 7.4): 3.6530406
• Log P: 3.6992314
• 摩尔折射率: 114.9744 cm^3
• 极化性: 43.41928 Å^3
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.18
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 7