3-(2-chlorophenyl)-6-(5-ethyl-1,2-oxazole-3-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 432272
• 分子式: C26H23ClN4O3
• 平均质量: 474.93882
• 单一同位素质量: 474.1458683
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1noc(c1)CC)C2)c1c(Cl)cccc1)Cc1ccncc1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1Cl
• InChI: InChI=1S/C26H23ClN4O3/c1-2-19-14-23(29-34-19)26(33)30-12-9-24-18(16-30)13-21(20-5-3-4-6-22(20)27)25(32)31(24)15-17-7-10-28-11-8-17/h3-8,10-11,13-14H,2,9,12,15-16H2,1H3
• InChIKey: AWNQDZXYPIGZNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-6-(5-ethyl-1,2-oxazole-3-carbonyl)-1-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 3-(2-chlorophenyl)-6-(5-ethyl-1,2-oxazole-3-carbonyl)-1-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 3-(2-chlorophenyl)-6-[(5-ethyl-3-isoxazolyl)carbonyl]-1-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8685794
• LogD (pH = 7.4): 2.976438
• Log P: 2.9780555
• 摩尔折射率: 132.0904 cm^3
• 极化性: 48.85256 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.35
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4