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

• ChemBase编号: 493711
• 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)c1c(c(ccc1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1NC(=O)c1cccc(c1C)C)ccc(n2)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C25H26N4O4S/c1-14-7-6-8-18(15(14)2)23(30)27-21-19-10-9-17(26-24(19)34-22(21)25(31)32-5)13-29(4)16(3)20-11-12-33-28-20/h6-12,16H,13H2,1-5H3,(H,27,30)
• InChIKey: FKYPQNGYOSSSLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.140831
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.1781273
• LogD (pH = 7.4): 5.6545515
• Log P: 5.6658278
• 摩尔折射率: 132.6659 cm^3
• 极化性: 50.00447 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: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.97
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7