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

• ChemBase编号: 633956
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)c4ccc(cc4)CC(C)C)CC3)cnc2C)c(occ1)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)C
• InChI: InChI=1S/C27H31N3O3/c1-17(2)13-20-5-7-21(8-6-20)27(32)30-11-9-24-22(16-30)14-28-18(3)25(24)15-29-26(31)23-10-12-33-19(23)4/h5-8,10,12,14,17H,9,11,13,15-16H2,1-4H3,(H,29,31)
• InChIKey: BBGIIBRINDDXKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({3-methyl-7-[4-(2-methylpropyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-({3-methyl-7-[4-(2-methylpropyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide
• 别名: N-{[7-(4-isobutylbenzoyl)-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: 14.468825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6066766
• LogD (pH = 7.4): 3.7747989
• Log P: 3.7774718
• 摩尔折射率: 130.3292 cm^3
• 极化性: 48.597313 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: 4.01
• LOG S: -6.72
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5