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

• ChemBase编号: 375817
• 分子式: C21H21ClFN3O4S
• 平均质量: 465.9255432
• 单一同位素质量: 465.09253307
• SMILES: c1(c(c2c(s1)nc(CN(CCOC)C)cc2)NC(=O)c1c(Cl)cccc1F)C(=O)OC
• Canonical SMILES: COCCN(Cc1ccc2c(n1)sc(c2NC(=O)c1c(F)cccc1Cl)C(=O)OC)C
• InChI: InChI=1S/C21H21ClFN3O4S/c1-26(9-10-29-2)11-12-7-8-13-17(18(21(28)30-3)31-20(13)24-12)25-19(27)16-14(22)5-4-6-15(16)23/h4-8H,9-11H2,1-3H3,(H,25,27)
• InChIKey: FXASIXOAHRENJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.603447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8153036
• LogD (pH = 7.4): 4.325357
• Log P: 4.426638
• 摩尔折射率: 118.6219 cm^3
• 极化性: 45.077896 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: 2.64
• LOG S: -3.69
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7