N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 484972
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N4O4/c1-23-9-13-19-15(24-20-13)6-7-17-16(22)11-8-14(21)18-12-5-3-2-4-10(11)12/h2-5,8H,6-7,9H2,1H3,(H,17,22)(H,18,21)
• InChIKey: TZSLEKGNPLLBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.347878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.93162787
• LogD (pH = 7.4): 0.9316277
• Log P: 0.93162817
• 摩尔折射率: 88.3302 cm^3
• 极化性: 32.040653 Å^3
• 极化表面积: 106.35 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: 2
• Log P: -0.22
• LOG S: -2.72
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 6