N-{[3-methyl-7-(thiophene-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 621100
• 分子式: C23H23N3O2S2
• 平均质量: 437.57762
• 单一同位素质量: 437.12316899
• SMILES: N1(C(=O)c2cscc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccsc1
• InChI: InChI=1S/C23H23N3O2S2/c1-15-20(12-25-22(27)19-5-3-4-6-21(19)29-2)18-7-9-26(13-17(18)11-24-15)23(28)16-8-10-30-14-16/h3-6,8,10-11,14H,7,9,12-13H2,1-2H3,(H,25,27)
• InChIKey: UFUFCMUFEXJIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(thiophene-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[3-methyl-7-(thiophene-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[3-methyl-7-(3-thienylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.985951
• LogD (pH = 7.4): 3.1540732
• Log P: 3.1567461
• 摩尔折射率: 123.739 cm^3
• 极化性: 46.233006 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -6.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4