N-methyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 496554
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H19N5O3/c1-24(11-16-22-17(23-27-16)15-8-4-5-9-20-15)19(26)13-10-12-6-2-3-7-14(12)21-18(13)25/h4-5,8-10H,2-3,6-7,11H2,1H3,(H,21,25)
• InChIKey: LPTYKROOYPBETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-methyl-2-oxo-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4732832
• LogD (pH = 7.4): 1.4731762
• Log P: 1.4732847
• 摩尔折射率: 110.597 cm^3
• 极化性: 37.436085 Å^3
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.43
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4