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

• ChemBase编号: 391221
• 分子式: C23H23ClFN3O3S
• 平均质量: 475.9634232
• 单一同位素质量: 475.11326851
• SMILES: c1(c(c2c(s1)nc(CN(CC(=C)C)CC)cc2)NC(=O)c1c(Cl)cccc1F)C(=O)OC
• Canonical SMILES: CCN(Cc1ccc2c(n1)sc(c2NC(=O)c1c(F)cccc1Cl)C(=O)OC)CC(=C)C
• InChI: InChI=1S/C23H23ClFN3O3S/c1-5-28(11-13(2)3)12-14-9-10-15-19(20(23(30)31-4)32-22(15)26-14)27-21(29)18-16(24)7-6-8-17(18)25/h6-10H,2,5,11-12H2,1,3-4H3,(H,27,29)
• InChIKey: JQOXOEHLESOFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloro-6-fluorobenzamido)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-chloro-6-fluorobenzamido)-6-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-chloro-6-fluorobenzoyl)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: 8.649642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.714832
• LogD (pH = 7.4): 5.415279
• Log P: 5.673612
• 摩尔折射率: 125.7717 cm^3
• 极化性: 47.760963 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: 4.24
• LOG S: -4.98
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7