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

• ChemBase编号: 642803
• 分子式: C23H20N4O3S
• 平均质量: 432.4949
• 单一同位素质量: 432.12561152
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4scnc4)c(nc3)C)CC2)oc2c(c1)cccc2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cncs1)CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H20N4O3S/c1-14-18(10-26-22(28)21-11-24-13-31-21)17-6-7-27(12-16(17)9-25-14)23(29)20-8-15-4-2-3-5-19(15)30-20/h2-5,8-9,11,13H,6-7,10,12H2,1H3,(H,26,28)
• InChIKey: TYXDDHMPKDCFKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.540188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4476471
• LogD (pH = 7.4): 1.6157682
• Log P: 1.6184438
• 摩尔折射率: 117.5854 cm^3
• 极化性: 44.87071 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.87
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4