N-{[3-methyl-7-(oxolane-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 378456
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: N1(C(=O)C2OCCC2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)C1CCCO1
• InChI: InChI=1S/C23H27N3O3S/c1-15-19(13-25-22(27)18-6-3-4-8-21(18)30-2)17-9-10-26(14-16(17)12-24-15)23(28)20-7-5-11-29-20/h3-4,6,8,12,20H,5,7,9-11,13-14H2,1-2H3,(H,25,27)
• InChIKey: AEHPEXDPRCVDIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methyl-7-(oxolane-2-carbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[3-methyl-7-(oxolane-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[3-methyl-7-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.358018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7949457
• LogD (pH = 7.4): 1.9630886
• Log P: 1.965762
• 摩尔折射率: 119.7024 cm^3
• 极化性: 45.523407 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -4.52
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4