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

• ChemBase编号: 534791
• 分子式: C23H22N4O4S
• 平均质量: 450.51018
• 单一同位素质量: 450.1361762
• SMILES: c1(c(c2c(s1)nc(CN(Cc1nocc1)C)cc2)NC(=O)c1ccc(cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1ccc(cc1)C)ccc(n2)CN(Cc1nocc1)C
• InChI: InChI=1S/C23H22N4O4S/c1-14-4-6-15(7-5-14)21(28)25-19-18-9-8-16(12-27(2)13-17-10-11-31-26-17)24-22(18)32-20(19)23(29)30-3/h4-11H,12-13H2,1-3H3,(H,25,28)
• InChIKey: FYOPILSHUZODNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.14624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2598653
• LogD (pH = 7.4): 4.5775523
• Log P: 4.583642
• 摩尔折射率: 123.1308 cm^3
• 极化性: 46.406174 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: 2.77
• LOG S: -4.17
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7