2-methyl-N-({3-methyl-7-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide

• ChemBase编号: 665579
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1Cc2c(c(CNC(=O)c3c(occ3)C)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C26H27N5O4/c1-16-21(14-28-25(33)19-9-12-35-17(19)2)20-7-10-30(15-18(20)13-27-16)24(32)8-11-31-23-6-4-3-5-22(23)29-26(31)34/h3-6,9,12-13H,7-8,10-11,14-15H2,1-2H3,(H,28,33)(H,29,34)
• InChIKey: NNPWHVGMMYKQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({3-methyl-7-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-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-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide
• 别名: 2-methyl-N-({3-methyl-7-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 12.899309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1916505
• LogD (pH = 7.4): 1.3597953
• Log P: 1.36247
• 摩尔折射率: 132.1179 cm^3
• 极化性: 48.685116 Å^3
• 极化表面积: 107.78 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -5.8
• 极化表面积: 113.23 Å^2
• 可自由旋转的化学键: 6