methyl 3-(2-chloro-6-fluorobenzamido)-6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 820112
• 分子式: C22H18ClFN4O4S
• 平均质量: 488.9191232
• 单一同位素质量: 488.07213198
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nocc1)C)cc2)NC(=O)c1c(Cl)cccc1F)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1c(F)cccc1Cl)ccc(n2)CN(Cc1ccon1)C
• InChI: InChI=1S/C22H18ClFN4O4S/c1-28(11-13-8-9-32-27-13)10-12-6-7-14-18(19(22(30)31-2)33-21(14)25-12)26-20(29)17-15(23)4-3-5-16(17)24/h3-9H,10-11H2,1-2H3,(H,26,29)
• InChIKey: ZFKROYFENCAMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chloro-6-fluorobenzamido)-6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-chloro-6-fluorobenzamido)-6-{[methyl(1,2-oxazol-3-ylmethyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-[(2-chloro-6-fluorobenzoyl)amino]-6-{[(3-isoxazolylmethyl)(methyl)amino]methyl}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.580887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4928484
• LogD (pH = 7.4): 4.7846007
• Log P: 4.816967
• 摩尔折射率: 123.1108 cm^3
• 极化性: 46.3172 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.98
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7