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

• ChemBase编号: 475124
• 分子式: C18H23N5O5
• 平均质量: 389.40572
• 单一同位素质量: 389.16991886
• SMILES: N1(c2c(cc(NC(=O)NCCc3nc(no3)COC)cc2)CCC1)C(=O)OC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1ccc2c(c1)CCCN2C(=O)OC
• InChI: InChI=1S/C18H23N5O5/c1-26-11-15-21-16(28-22-15)7-8-19-17(24)20-13-5-6-14-12(10-13)4-3-9-23(14)18(25)27-2/h5-6,10H,3-4,7-9,11H2,1-2H3,(H2,19,20,24)
• InChIKey: MQWPHDDICFUSLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.55958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6845053
• LogD (pH = 7.4): 1.6845051
• Log P: 1.6845053
• 摩尔折射率: 102.3404 cm^3
• 极化性: 37.762653 Å^3
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.29
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 7