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

• ChemBase编号: 315482
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: N1(C(=O)CCc2ccccc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCc1ccccc1
• InChI: InChI=1S/C27H29N3O2S/c1-19-24(17-29-27(32)23-10-6-7-11-25(23)33-2)22-14-15-30(18-21(22)16-28-19)26(31)13-12-20-8-4-3-5-9-20/h3-11,16H,12-15,17-18H2,1-2H3,(H,29,32)
• InChIKey: SDMXDUMMLPMICM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.35802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6302187
• LogD (pH = 7.4): 3.7983649
• Log P: 3.8010383
• 摩尔折射率: 135.2856 cm^3
• 极化性: 51.468708 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -6.69
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6