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

• ChemBase编号: 485774
• 分子式: C27H25N3O4S
• 平均质量: 487.5701
• 单一同位素质量: 487.1565773
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1Cc2c(c(CNC(=O)c3cscc3)c(nc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1cscc1)C
• InChI: InChI=1S/C27H25N3O4S/c1-16-3-4-22-19(11-26(32)34-24(22)9-16)10-25(31)30-7-5-21-20(14-30)12-28-17(2)23(21)13-29-27(33)18-6-8-35-15-18/h3-4,6,8-9,11-12,15H,5,7,10,13-14H2,1-2H3,(H,29,33)
• InChIKey: QOQRKEGAPLBIFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4473836
• LogD (pH = 7.4): 2.6155295
• Log P: 2.618203
• 摩尔折射率: 134.8041 cm^3
• 极化性: 50.555336 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -6.33
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 5