methyl 3-(2-chloro-6-fluorobenzamido)-6-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 387576
• 分子式: C23H25ClFN3O4S
• 平均质量: 493.9787032
• 单一同位素质量: 493.1238332
• SMILES: c1(c(c2c(s1)nc(CN(C(C)C)CCOC)cc2)NC(=O)c1c(F)cccc1Cl)C(=O)OC
• Canonical SMILES: COCCN(C(C)C)Cc1ccc2c(n1)sc(c2NC(=O)c1c(F)cccc1Cl)C(=O)OC
• InChI: InChI=1S/C23H25ClFN3O4S/c1-13(2)28(10-11-31-3)12-14-8-9-15-19(20(23(30)32-4)33-22(15)26-14)27-21(29)18-16(24)6-5-7-17(18)25/h5-9,13H,10-12H2,1-4H3,(H,27,29)
• InChIKey: YVPFIAWYZHXIAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloro-6-fluorobenzamido)-6-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-chloro-6-fluorobenzamido)-6-{[isopropyl(2-methoxyethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-chloro-6-fluorobenzoyl)amino]-6-{[isopropyl(2-methoxyethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.658769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.055373
• LogD (pH = 7.4): 4.768172
• Log P: 5.045436
• 摩尔折射率: 127.7893 cm^3
• 极化性: 48.736084 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.96
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7