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

• ChemBase编号: 852993
• 分子式: C23H25N3O4S
• 平均质量: 439.5273
• 单一同位素质量: 439.1565773
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C23H25N3O4S/c1-14-19(11-25-21(28)15-5-7-31-13-15)18-4-6-26(12-16(18)10-24-14)22(29)20-8-17(27)9-23(2,3)30-20/h5,7-8,10,13H,4,6,9,11-12H2,1-3H3,(H,25,28)
• InChIKey: BKWHAYSWEANIMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2452817
• LogD (pH = 7.4): 1.4134018
• Log P: 1.4160746
• 摩尔折射率: 119.7399 cm^3
• 极化性: 44.70173 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: 1.7
• LOG S: -5.62
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4