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

• ChemBase编号: 640217
• 分子式: C23H29N5O4S
• 平均质量: 471.57246
• 单一同位素质量: 471.19402543
• 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/C23H29N5O4S/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/h9-10,15H,4-8,11-13H2,1-3H3,(H,25,29)
• InChIKey: CXQQQLDSTFBZTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.262116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6285408
• LogD (pH = 7.4): 3.8696318
• Log P: 3.8738198
• 摩尔折射率: 126.7165 cm^3
• 极化性: 48.16003 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: 3.92
• LOG S: -4.19
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 8