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

• ChemBase编号: 384787
• 分子式: C24H28FN3O4S
• 平均质量: 473.5602232
• 单一同位素质量: 473.17845561
• SMILES: c1(c(c2c(s1)nc(CN(C(C)C)CCOC)cc2)NC(=O)Cc1cc(F)ccc1)C(=O)OC
• Canonical SMILES: COCCN(C(C)C)Cc1ccc2c(n1)sc(c2NC(=O)Cc1cccc(c1)F)C(=O)OC
• InChI: InChI=1S/C24H28FN3O4S/c1-15(2)28(10-11-31-3)14-18-8-9-19-21(22(24(30)32-4)33-23(19)26-18)27-20(29)13-16-6-5-7-17(25)12-16/h5-9,12,15H,10-11,13-14H2,1-4H3,(H,27,29)
• InChIKey: GIAUIRNWBNILFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.160812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4300098
• LogD (pH = 7.4): 4.1700754
• Log P: 4.749005
• 摩尔折射率: 127.0359 cm^3
• 极化性: 48.655815 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.31
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8