methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 780002
• 分子式: C23H23N5O4S
• 平均质量: 465.52482
• 单一同位素质量: 465.14707524
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nonc1C)C)cc2)NC(=O)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1)ccc(n2)CN(Cc1nonc1C)C
• InChI: InChI=1S/C23H23N5O4S/c1-14-18(27-32-26-14)13-28(2)12-16-9-10-17-20(21(23(30)31-3)33-22(17)24-16)25-19(29)11-15-7-5-4-6-8-15/h4-10H,11-13H2,1-3H3,(H,25,29)
• InChIKey: ZSCLFEBGWGIZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-(2-phenylacetamido)thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-3-[(phenylacetyl)amino]thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.160638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1607828
• LogD (pH = 7.4): 3.401853
• Log P: 3.406056
• 摩尔折射率: 125.6611 cm^3
• 极化性: 47.416817 Å^3
• 极化表面积: 110.45 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: 8
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.88
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 8