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

• ChemBase编号: 500290
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)CSc4ccccc4)CC3)cnc2C)c(occ1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)CSc1ccccc1
• InChI: InChI=1S/C24H25N3O3S/c1-16-22(13-26-24(29)20-9-11-30-17(20)2)21-8-10-27(14-18(21)12-25-16)23(28)15-31-19-6-4-3-5-7-19/h3-7,9,11-12H,8,10,13-15H2,1-2H3,(H,26,29)
• InChIKey: ARCXMALLDMHZHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0543592
• LogD (pH = 7.4): 2.2225041
• Log P: 2.2251775
• 摩尔折射率: 123.2723 cm^3
• 极化性: 46.419743 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: 2.23
• LOG S: -5.51
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6