N-{[3-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide

• ChemBase编号: 709623
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2c(c(CNC(=O)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C27H27N3O4S/c1-17-21(13-29-25(32)16-35-19-6-3-2-4-7-19)20-10-11-30(14-18(20)12-28-17)27(33)22-15-34-24-9-5-8-23(31)26(22)24/h2-4,6-7,12,15H,5,8-11,13-14,16H2,1H3,(H,29,32)
• InChIKey: KZVOFAKVFPNFFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[3-methyl-7-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• 别名: N-({3-methyl-7-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.388519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9267759
• LogD (pH = 7.4): 2.0949156
• Log P: 2.0975888
• 摩尔折射率: 136.4228 cm^3
• 极化性: 51.3588 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.55
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6