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

• ChemBase编号: 477579
• 分子式: C24H24N4O4S
• 平均质量: 464.53676
• 单一同位素质量: 464.15182627
• SMILES: c1(c(c2c(s1)nc(CN(Cc1onc(c1)C)C)cc2)NC(=O)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(cc1)C)ccc(n2)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C24H24N4O4S/c1-14-5-7-16(8-6-14)22(29)26-20-19-10-9-17(25-23(19)33-21(20)24(30)31-4)12-28(3)13-18-11-15(2)27-32-18/h5-11H,12-13H2,1-4H3,(H,26,29)
• InChIKey: HMFKIEMDPIXJQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.146245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7073808
• LogD (pH = 7.4): 4.521698
• Log P: 4.553541
• 摩尔折射率: 128.122 cm^3
• 极化性: 48.16438 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: 3.27
• LOG S: -4.83
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7