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

• ChemBase编号: 463797
• 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)CC(CC)C)CC3)cnc2C)c(occ1)C
• Canonical SMILES: CCC(CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)C
• InChI: InChI=1S/C22H29N3O3/c1-5-14(2)10-21(26)25-8-6-19-17(13-25)11-23-15(3)20(19)12-24-22(27)18-7-9-28-16(18)4/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3,(H,24,27)
• InChIKey: ANWPVIDRIZKCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-methyl-7-(3-methylpentanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[3-methyl-7-(3-methylpentanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}furan-3-carboxamide
• 别名: 2-methyl-N-{[3-methyl-7-(3-methylpentanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.519754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9395921
• LogD (pH = 7.4): 2.1077385
• Log P: 2.1104116
• 摩尔折射率: 109.2444 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: 1.6
• LOG S: -5.11
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5