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

• ChemBase编号: 653331
• 分子式: C25H23N3O3S
• 平均质量: 445.53342
• 单一同位素质量: 445.14601261
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4c(ccs4)C)c(nc3)C)CC2)oc2c(c1)cccc2
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1sccc1C)CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C25H23N3O3S/c1-15-8-10-32-23(15)24(29)27-13-20-16(2)26-12-18-14-28(9-7-19(18)20)25(30)22-11-17-5-3-4-6-21(17)31-22/h3-6,8,10-12H,7,9,13-14H2,1-2H3,(H,27,29)
• InChIKey: FLOYPMKCCINNBO-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}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-{[7-(1-benzofuran-2-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.705614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0827224
• LogD (pH = 7.4): 3.2508416
• Log P: 3.2535143
• 摩尔折射率: 124.524 cm^3
• 极化性: 47.487984 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -6.92
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4