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

• ChemBase编号: 518850
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)C(CC)CC)CC3)cnc2C)c(occ1)C
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)CC
• InChI: InChI=1S/C22H29N3O3/c1-5-16(6-2)22(27)25-9-7-19-17(13-25)11-23-14(3)20(19)12-24-21(26)18-8-10-28-15(18)4/h8,10-11,16H,5-7,9,12-13H2,1-4H3,(H,24,26)
• InChIKey: UZAYUOMTZVUSOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-ethylbutanoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{[7-(2-ethylbutanoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-methylfuran-3-carboxamide
• 别名: N-{[7-(2-ethylbutanoyl)-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: 14.585748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1955595
• LogD (pH = 7.4): 2.3637056
• Log P: 2.366379
• 摩尔折射率: 109.2703 cm^3
• 极化性: 41.151054 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.41
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4