5-methyl-N-{[3-methyl-7-(2-oxo-2H-chromene-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 513512
• 分子式: C26H23N3O4S
• 平均质量: 473.54352
• 单一同位素质量: 473.14092723
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4sc(cc4)C)c(nc3)C)CC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: Cc1ccc(s1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H23N3O4S/c1-15-7-8-23(34-15)24(30)28-13-21-16(2)27-12-18-14-29(10-9-19(18)21)25(31)20-11-17-5-3-4-6-22(17)33-26(20)32/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,28,30)
• InChIKey: GHDINPQXERLHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[3-methyl-7-(2-oxo-2H-chromene-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-methyl-N-{[3-methyl-7-(2-oxochromene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-2-carboxamide
• 别名: 5-methyl-N-({3-methyl-7-[(2-oxo-2H-chromen-3-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.481924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.875809
• LogD (pH = 7.4): 3.0439303
• Log P: 3.0466032
• 摩尔折射率: 130.1292 cm^3
• 极化性: 48.721428 Å^3
• 极化表面积: 88.6 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: 2.62
• LOG S: -6.61
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4