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

• ChemBase编号: 593640
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)C4CC=CCC4)CC3)cnc2C)c(occ1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)C1CCC=CC1
• InChI: InChI=1S/C23H27N3O3/c1-15-21(13-25-22(27)19-9-11-29-16(19)2)20-8-10-26(14-18(20)12-24-15)23(28)17-6-4-3-5-7-17/h3-4,9,11-12,17H,5-8,10,13-14H2,1-2H3,(H,25,27)
• InChIKey: FKQSYUWKURRREC-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}-2-methylfuran-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}-2-methylfuran-3-carboxamide
• 别名: N-{[7-(3-cyclohexen-1-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.61124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8144804
• LogD (pH = 7.4): 1.9826267
• Log P: 1.9853001
• 摩尔折射率: 113.1857 cm^3
• 极化性: 42.02183 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -5.0
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4