methyl 6-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]amino}-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 390934
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)Nc1cc2c(N(C(=O)OC)CCC2)cc1
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C20H24N4O4/c1-13-11-18(28-22-13)17-6-4-9-23(17)19(25)21-15-7-8-16-14(12-15)5-3-10-24(16)20(26)27-2/h7-8,11-12,17H,3-6,9-10H2,1-2H3,(H,21,25)
• InChIKey: JRSIYRBXXKHPQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.329263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1362376
• LogD (pH = 7.4): 2.1362414
• Log P: 2.136242
• 摩尔折射率: 104.639 cm^3
• 极化性: 38.899464 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3