N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase编号: 773836
• 分子式: C23H23N3O3S
• 平均质量: 421.51202
• 单一同位素质量: 421.14601261
• SMILES: N1(C(=O)CSc2ccccc2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)CSc1ccccc1
• InChI: InChI=1S/C23H23N3O3S/c1-16-20(13-25-23(28)21-8-5-11-29-21)19-9-10-26(14-17(19)12-24-16)22(27)15-30-18-6-3-2-4-7-18/h2-8,11-12H,9-10,13-15H2,1H3,(H,25,28)
• InChIKey: HHCLYLOMTCYHSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(phenylsulfanyl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• 别名: N-({3-methyl-7-[(phenylthio)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.937306
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7748008
• LogD (pH = 7.4): 1.9429439
• Log P: 1.9456173
• 摩尔折射率: 118.0001 cm^3
• 极化性: 44.658527 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.14
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6