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

• ChemBase编号: 392231
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(noc(c1)CC)C(=O)NCc1c2c(CN(C(=O)C3CC=CCC3)CC2)cnc1C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H28N4O3/c1-3-18-11-21(26-30-18)22(28)25-13-20-15(2)24-12-17-14-27(10-9-19(17)20)23(29)16-7-5-4-6-8-16/h4-5,11-12,16H,3,6-10,13-14H2,1-2H3,(H,25,28)
• InChIKey: URYOGRFGQAGUIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 116.2663 cm^3
• 极化性: 42.998314 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.982143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9471544
• LogD (pH = 7.4): 2.1152983
• Log P: 2.1179726

Provided by Chembridge

• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.2