N-{[3-methyl-7-(1-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide

• ChemBase编号: 438961
• 分子式: C28H28N4O2S
• 平均质量: 484.61252
• 单一同位素质量: 484.19329716
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc2c(n1C)cccc2)CSc1ccccc1
• InChI: InChI=1S/C28H28N4O2S/c1-19-24(16-30-27(33)18-35-22-9-4-3-5-10-22)23-12-13-32(17-21(23)15-29-19)28(34)26-14-20-8-6-7-11-25(20)31(26)2/h3-11,14-15H,12-13,16-18H2,1-2H3,(H,30,33)
• InChIKey: VNJVWIXIPRZBSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(1-methyl-1H-indole-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[3-methyl-7-(1-methylindole-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• 别名: N-({3-methyl-7-[(1-methyl-1H-indol-2-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.018755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9569986
• LogD (pH = 7.4): 3.1251366
• Log P: 3.12781
• 摩尔折射率: 141.4699 cm^3
• 极化性: 54.7648 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -6.89
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6