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

• ChemBase编号: 315645
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: N1(C(=O)/C(=C/C)/C)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: C/C=C(/C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccccc1SC)C)\C
• InChI: InChI=1S/C23H27N3O2S/c1-5-15(2)23(28)26-11-10-18-17(14-26)12-24-16(3)20(18)13-25-22(27)19-8-6-7-9-21(19)29-4/h5-9,12H,10-11,13-14H2,1-4H3,(H,25,27)/b15-5+
• InChIKey: OCHATOCJLUKKMH-PJQLUOCWSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[(2E)-2-methylbut-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({3-methyl-7-[(2E)-2-methylbut-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
• 别名: N-({3-methyl-7-[(2E)-2-methyl-2-butenoyl]-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): 2.889812
• LogD (pH = 7.4): 3.0579352
• Log P: 3.0606084
• 摩尔折射率: 120.641 cm^3
• 极化性: 45.31109 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: 1.78
• LOG S: -6.23
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4