methyl 3-(2-chlorobenzamido)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 527462
• 分子式: C23H24ClN3O3S
• 平均质量: 457.97296
• 单一同位素质量: 457.12269032
• SMILES: c1(c(c2c(s1)nc(CN(CC(=C)C)CC)cc2)NC(=O)c1c(Cl)cccc1)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1ccccc1Cl)C(=O)OC)CC(=C)C
• InChI: InChI=1S/C23H24ClN3O3S/c1-5-27(12-14(2)3)13-15-10-11-17-19(20(23(29)30-4)31-22(17)25-15)26-21(28)16-8-6-7-9-18(16)24/h6-11H,2,5,12-13H2,1,3-4H3,(H,26,28)
• InChIKey: GQJHACRSQUVAHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzamido)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-chlorobenzamido)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-chlorobenzoyl)amino]-6-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.062151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.571131
• LogD (pH = 7.4): 5.2978964
• Log P: 5.8351936
• 摩尔折射率: 125.5553 cm^3
• 极化性: 48.056595 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.09
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7