methyl 6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-3-[2-(2-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 588025
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: c1(c(c2c(s1)nc(CN(C(c1nocc1)C)C)cc2)NC(=O)Cc1c(C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)Cc1ccccc1C)ccc(n2)CN(C(c1ccon1)C)C
• InChI: InChI=1S/C25H26N4O4S/c1-15-7-5-6-8-17(15)13-21(30)27-22-19-10-9-18(26-24(19)34-23(22)25(31)32-4)14-29(3)16(2)20-11-12-33-28-20/h5-12,16H,13-14H2,1-4H3,(H,27,30)
• InChIKey: MRWNALHDKHKPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-3-[2-(2-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)-3-[2-(2-methylphenyl)acetamido]thieno[2,3-b]pyridine-2-carboxylate
• 别名: methyl 6-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}-3-{[(2-methylphenyl)acetyl]amino}thieno[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.160424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.644702
• LogD (pH = 7.4): 5.1212926
• Log P: 5.1325717
• 摩尔折射率: 131.6761 cm^3
• 极化性: 50.101837 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.57
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8