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

• ChemBase编号: 555747
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: c1(c(c2c(s1)nc(CN(CC(=O)OCC)C)cc2)NC(=O)c1c(c(ccc1)C)C)C(=O)OC
• Canonical SMILES: CCOC(=O)CN(Cc1ccc2c(n1)sc(c2NC(=O)c1cccc(c1C)C)C(=O)OC)C
• InChI: InChI=1S/C24H27N3O5S/c1-6-32-19(28)13-27(4)12-16-10-11-18-20(21(24(30)31-5)33-23(18)25-16)26-22(29)17-9-7-8-14(2)15(17)3/h7-11H,6,12-13H2,1-5H3,(H,26,29)
• InChIKey: FFGFEECSOBPXES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.140832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7663603
• LogD (pH = 7.4): 4.9050927
• Log P: 4.907258
• 摩尔折射率: 128.2419 cm^3
• 极化性: 48.885994 Å^3
• 极化表面积: 97.83 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: 7
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.04
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7