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

• ChemBase编号: 415752
• 分子式: C26H24N4O4S
• 平均质量: 488.55816
• 单一同位素质量: 488.15182627
• SMILES: c1(nc(sc1)C)C(=O)NCc1c2c(CN(C(=O)c3oc(cc3)Oc3ccccc3)CC2)cnc1C
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C26H24N4O4S/c1-16-21(13-28-25(31)22-15-35-17(2)29-22)20-10-11-30(14-18(20)12-27-16)26(32)23-8-9-24(34-23)33-19-6-4-3-5-7-19/h3-9,12,15H,10-11,13-14H2,1-2H3,(H,28,31)
• InChIKey: MLGBZPCBJCLMCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.977327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3948255
• LogD (pH = 7.4): 2.5629458
• Log P: 2.5656197
• 摩尔折射率: 131.0364 cm^3
• 极化性: 49.48105 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.57
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6