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

• ChemBase编号: 612593
• 分子式: C20H21N3O5S
• 平均质量: 415.46284
• 单一同位素质量: 415.12019179
• SMILES: c1(c(c2c(s1)nc(CN(C1CCOC1)C)cc2)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cocc1)ccc(n2)CN(C1COCC1)C
• InChI: InChI=1S/C20H21N3O5S/c1-23(14-6-8-28-11-14)9-13-3-4-15-16(22-18(24)12-5-7-27-10-12)17(20(25)26-2)29-19(15)21-13/h3-5,7,10,14H,6,8-9,11H2,1-2H3,(H,22,24)
• InChIKey: KCXVNZFQLZMPSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.470406 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.04377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.163381
• LogD (pH = 7.4): 2.6870706
• Log P: 2.8291306
• 摩尔折射率: 108.6807 cm^3

Provided by Chembridge

• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.09