methyl 6-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 472019
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(c2c(cc(NC(=O)NCc3nnc(o3)CC)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)NCc1nnc(o1)CC
• InChI: InChI=1S/C17H21N5O4/c1-3-14-20-21-15(26-14)10-18-16(23)19-12-6-7-13-11(9-12)5-4-8-22(13)17(24)25-2/h6-7,9H,3-5,8,10H2,1-2H3,(H2,18,19,23)
• InChIKey: DJIXQBYGNKYWMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}amino)-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-[({[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino}carbonyl)amino]-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.504093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9092912
• LogD (pH = 7.4): 0.909291
• Log P: 0.9092913
• 摩尔折射率: 95.9403 cm^3
• 极化性: 35.122776 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.52
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 5