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

• ChemBase编号: 432420
• 分子式: C22H23N3O4S
• 平均质量: 425.50072
• 单一同位素质量: 425.14092723
• SMILES: c1(c(c2c(s1)nc(CN(C1CCOC1)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccccc1)ccc(n2)CN(C1COCC1)C
• InChI: InChI=1S/C22H23N3O4S/c1-25(16-10-11-29-13-16)12-15-8-9-17-18(19(22(27)28-2)30-21(17)23-15)24-20(26)14-6-4-3-5-7-14/h3-9,16H,10-13H2,1-2H3,(H,24,26)
• InChIKey: CCAAZXBKBAXIDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9953785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0231016
• LogD (pH = 7.4): 3.5562928
• Log P: 3.8009565
• 摩尔折射率: 116.1673 cm^3
• 极化性: 44.54364 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.21
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6