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

• ChemBase编号: 327613
• 分子式: C17H21N5O5
• 平均质量: 375.37914
• 单一同位素质量: 375.1542688
• SMILES: N1(c2c(cc(NC(=O)NCCOc3nonc3C)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C17H21N5O5/c1-11-15(21-27-20-11)26-9-7-18-16(23)19-13-5-6-14-12(10-13)4-3-8-22(14)17(24)25-2/h5-6,10H,3-4,7-9H2,1-2H3,(H2,18,19,23)
• InChIKey: RGZDVACFEOLGMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.547542
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.265334
• LogD (pH = 7.4): 1.2653338
• Log P: 1.265334
• 摩尔折射率: 97.8353 cm^3
• 极化性: 35.85971 Å^3
• 极化表面积: 118.82 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: 7
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.77
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6