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

• ChemBase编号: 432398
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4noc(c4)CC)c(nc3)C)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C27H27N5O4/c1-4-20-12-23(30-36-20)26(33)29-14-22-16(2)28-13-19-15-32(11-10-21(19)22)27(34)24-17(3)35-31-25(24)18-8-6-5-7-9-18/h5-9,12-13H,4,10-11,14-15H2,1-3H3,(H,29,33)
• InChIKey: JNAFNJDKTWQCIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.331639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6469543
• LogD (pH = 7.4): 2.8150716
• Log P: 2.817749
• 摩尔折射率: 135.9739 cm^3
• 极化性: 50.995438 Å^3
• 极化表面积: 114.36 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: 1
• Log P: 3.16
• LOG S: -6.78
• 极化表面积: 114.36 Å^2
• 可自由旋转的化学键: 5