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

• ChemBase编号: 683067
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: N1(c2c(cc(NC(=O)NCc3sc(nc3C)CC)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)NCc1sc(nc1C)CC
• InChI: InChI=1S/C19H24N4O3S/c1-4-17-21-12(2)16(27-17)11-20-18(24)22-14-7-8-15-13(10-14)6-5-9-23(15)19(25)26-3/h7-8,10H,4-6,9,11H2,1-3H3,(H2,20,22,24)
• InChIKey: YLDQCWQEXYFNMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.522841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7760334
• LogD (pH = 7.4): 2.7772715
• Log P: 2.7772875
• 摩尔折射率: 105.2717 cm^3
• 极化性: 39.48668 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.95
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5