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

• ChemBase编号: 693427
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: N1(c2c(cc(NC(=O)N(Cc3nc(on3)CCC)C)cc2)CCC1)C(=O)OC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)Nc1ccc2c(c1)CCCN2C(=O)OC)C
• InChI: InChI=1S/C19H25N5O4/c1-4-6-17-21-16(22-28-17)12-23(2)18(25)20-14-8-9-15-13(11-14)7-5-10-24(15)19(26)27-3/h8-9,11H,4-7,10,12H2,1-3H3,(H,20,25)
• InChIKey: KPGORUWSTWAVNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.369686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0280907
• LogD (pH = 7.4): 3.0280905
• Log P: 3.0280907
• 摩尔折射率: 105.3122 cm^3
• 极化性: 38.77916 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.07
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6