6-methoxy-2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 394033
• 分子式: C20H19N5O4
• 平均质量: 393.39596
• 单一同位素质量: 393.14370411
• SMILES: c1(nc(on1)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)c1ncccc1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H19N5O4/c1-28-12-5-6-15-13(10-12)14(11-17(26)23-15)20(27)22-9-7-18-24-19(25-29-18)16-4-2-3-8-21-16/h2-6,8,10,14H,7,9,11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: WMINBTIPNLBWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.122161
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4838237
• LogD (pH = 7.4): 1.4838235
• Log P: 1.4838237
• 摩尔折射率: 115.7452 cm^3
• 极化性: 39.71134 Å^3
• 极化表面积: 119.24 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: 0.55
• LOG S: -2.54
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 6