methyl 6-({[3-(furan-2-yl)propyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 698794
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(c2c(cc(NC(=O)NCCCc3occc3)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)NCCCc1ccco1
• InChI: InChI=1S/C19H23N3O4/c1-25-19(24)22-11-3-5-14-13-15(8-9-17(14)22)21-18(23)20-10-2-6-16-7-4-12-26-16/h4,7-9,12-13H,2-3,5-6,10-11H2,1H3,(H2,20,21,23)
• InChIKey: IHJBDZUEVZEBMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.562415
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6686535
• LogD (pH = 7.4): 2.6686532
• Log P: 2.6686537
• 摩尔折射率: 98.521 cm^3
• 极化性: 36.880486 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.84
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6