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

• ChemBase编号: 492196
• 分子式: C22H23N3O5S
• 平均质量: 441.50012
• 单一同位素质量: 441.13584185
• SMILES: c1(c(c2c(s1)nc(CN(CC(=O)OCC)C)cc2)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: CCOC(=O)CN(Cc1ccc2c(n1)sc(c2NC(=O)c1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C22H23N3O5S/c1-4-30-17(26)13-25(2)12-15-10-11-16-18(19(22(28)29-3)31-21(16)23-15)24-20(27)14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3,(H,24,27)
• InChIKey: UCRDIXVSNUXFDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.995289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.739517
• LogD (pH = 7.4): 3.87822
• Log P: 3.8804154
• 摩尔折射率: 118.1595 cm^3
• 极化性: 45.36407 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: 3.5
• LOG S: -4.2
• 极化表面积: 97.83 Å^2
• 可自由旋转的化学键: 7