N-{[3-methyl-7-(5-propyl-1,2-oxazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide

• ChemBase编号: 698333
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)CCOc4ccccc4)c(nc3)C)CC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C26H30N4O4/c1-3-7-21-14-24(29-34-21)26(32)30-12-10-22-19(17-30)15-27-18(2)23(22)16-28-25(31)11-13-33-20-8-5-4-6-9-20/h4-6,8-9,14-15H,3,7,10-13,16-17H2,1-2H3,(H,28,31)
• InChIKey: CGEQGDMAYYPFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(5-propyl-1,2-oxazole-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide
• IUPAC传统名: N-{[3-methyl-7-(5-propyl-1,2-oxazole-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-phenoxypropanamide
• 别名: N-({3-methyl-7-[(5-propyl-3-isoxazolyl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.682428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3940654
• LogD (pH = 7.4): 2.562204
• Log P: 2.564877
• 摩尔折射率: 129.21 cm^3
• 极化性: 48.714523 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.88
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7