N-({3-methyl-7-[(2E)-3-phenylprop-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 732554
• 分子式: C27H27N3O2S
• 平均质量: 457.58718
• 单一同位素质量: 457.18239812
• SMILES: N1(C(=O)/C=C/c2ccccc2)Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccccc1)CSc1ccccc1
• InChI: InChI=1S/C27H27N3O2S/c1-20-25(17-29-26(31)19-33-23-10-6-3-7-11-23)24-14-15-30(18-22(24)16-28-20)27(32)13-12-21-8-4-2-5-9-21/h2-13,16H,14-15,17-19H2,1H3,(H,29,31)/b13-12+
• InChIKey: COVZIYXJFMMTSA-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[(2E)-3-phenylprop-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-({3-methyl-7-[(2E)-3-phenylprop-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(phenylsulfanyl)acetamide
• 别名: N-({3-methyl-7-[(2E)-3-phenyl-2-propenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.059416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2198143
• LogD (pH = 7.4): 3.387955
• Log P: 3.3906283
• 摩尔折射率: 135.3549 cm^3
• 极化性: 51.52233 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: 3.7
• LOG S: -6.55
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7