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

• ChemBase编号: 606190
• 分子式: C23H23N5O5S
• 平均质量: 481.52422
• 单一同位素质量: 481.14198986
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nnc(o1)C)C)cc2)NC(=O)COc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)COc1ccccc1)ccc(n2)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C23H23N5O5S/c1-14-26-27-19(33-14)12-28(2)11-15-9-10-17-20(21(23(30)31-3)34-22(17)24-15)25-18(29)13-32-16-7-5-4-6-8-16/h4-10H,11-13H2,1-3H3,(H,25,29)
• InChIKey: JOXVXWDEUGXSHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.650794
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2506557
• LogD (pH = 7.4): 2.4609041
• Log P: 2.4646032
• 摩尔折射率: 127.1547 cm^3
• 极化性: 48.12363 Å^3
• 极化表面积: 119.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.59
• 极化表面积: 119.68 Å^2
• 可自由旋转的化学键: 9