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

• ChemBase编号: 512550
• 分子式: C20H21N3O6S
• 平均质量: 431.46224
• 单一同位素质量: 431.11510641
• SMILES: c1(c(c2c(s1)nc(CN(CC(=O)OCC)C)cc2)NC(=O)c1cocc1)C(=O)OC
• Canonical SMILES: CCOC(=O)CN(Cc1ccc2c(n1)sc(c2NC(=O)c1ccoc1)C(=O)OC)C
• InChI: InChI=1S/C20H21N3O6S/c1-4-29-15(24)10-23(2)9-13-5-6-14-16(22-18(25)12-7-8-28-11-12)17(20(26)27-3)30-19(14)21-13/h5-8,11H,4,9-10H2,1-3H3,(H,22,25)
• InChIKey: ZNTLDUDRDZUVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.035748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8796432
• LogD (pH = 7.4): 3.009134
• Log P: 3.0206609
• 摩尔折射率: 110.6729 cm^3
• 极化性: 42.30655 Å^3
• 极化表面积: 110.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.09
• 极化表面积: 110.97 Å^2
• 可自由旋转的化学键: 7