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

• ChemBase编号: 674038
• 分子式: C20H18N4O5S
• 平均质量: 426.44572
• 单一同位素质量: 426.0997907
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nocc1)C)cc2)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccco1)ccc(n2)CN(Cc1ccon1)C
• InChI: InChI=1S/C20H18N4O5S/c1-24(11-13-7-9-29-23-13)10-12-5-6-14-16(22-18(25)15-4-3-8-28-15)17(20(26)27-2)30-19(14)21-12/h3-9H,10-11H2,1-2H3,(H,22,25)
• InChIKey: DTJMAKXTKIJDDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.453256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8062747
• LogD (pH = 7.4): 3.0894806
• Log P: 3.1304672
• 摩尔折射率: 110.4805 cm^3
• 极化性: 41.590076 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: 1.44
• LOG S: -2.62
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 7