(2E)-N-({3-methyl-7-[4-(methylsulfanyl)benzoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylprop-2-enamide

• ChemBase编号: 539074
• 分子式: C27H27N3O2S
• 平均质量: 457.58718
• 单一同位素质量: 457.18239812
• SMILES: N1(C(=O)c2ccc(SC)cc2)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C27H27N3O2S/c1-19-25(17-29-26(31)13-8-20-6-4-3-5-7-20)24-14-15-30(18-22(24)16-28-19)27(32)21-9-11-23(33-2)12-10-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,29,31)/b13-8+
• InChIKey: PFAGXTVCDXLVKC-MDWZMJQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7107656
• LogD (pH = 7.4): 3.8788888
• Log P: 3.8815618
• 摩尔折射率: 136.3789 cm^3
• 极化性: 51.298244 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -7.28
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5