2-(1H-imidazol-1-yl)-N-{[3-methyl-7-(5-phenoxyfuran-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}acetamide

• ChemBase编号: 848874
• 分子式: C26H25N5O4
• 平均质量: 471.5078
• 单一同位素质量: 471.19065431
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)Cc2c(c(CNC(=O)Cn3cncc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cn1cncc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C26H25N5O4/c1-18-22(14-29-24(32)16-30-12-10-27-17-30)21-9-11-31(15-19(21)13-28-18)26(33)23-7-8-25(35-23)34-20-5-3-2-4-6-20/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,29,32)
• InChIKey: NZTYWKIABFZKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-N-{[3-methyl-7-(5-phenoxyfuran-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(imidazol-1-yl)-N-{[3-methyl-7-(5-phenoxyfuran-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}acetamide
• 别名: 2-(1H-imidazol-1-yl)-N-{[3-methyl-7-(5-phenoxy-2-furoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.213739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6288904
• LogD (pH = 7.4): 1.2614611
• Log P: 1.3235184
• 摩尔折射率: 128.4392 cm^3
• 极化性: 48.779564 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.05
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7