methyl 3-(3-chlorobenzamido)-6-{[(2-methoxyethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 632599
• 分子式: C21H22ClN3O4S
• 平均质量: 447.93508
• 单一同位素质量: 447.10195488
• SMILES: c1(c(c2c(s1)nc(CN(CCOC)C)cc2)NC(=O)c1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COCCN(Cc1ccc2c(n1)sc(c2NC(=O)c1cccc(c1)Cl)C(=O)OC)C
• InChI: InChI=1S/C21H22ClN3O4S/c1-25(9-10-28-2)12-15-7-8-16-17(18(21(27)29-3)30-20(16)23-15)24-19(26)13-5-4-6-14(22)11-13/h4-8,11H,9-10,12H2,1-3H3,(H,24,26)
• InChIKey: LHHPWMIIXPVOJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-chlorobenzamido)-6-{[(2-methoxyethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(3-chlorobenzamido)-6-{[(2-methoxyethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(3-chlorobenzoyl)amino]-6-{[(2-methoxyethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.307279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.672503
• LogD (pH = 7.4): 4.2088366
• Log P: 4.456799
• 摩尔折射率: 118.4055 cm^3
• 极化性: 45.326717 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.06
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7