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

• ChemBase编号: 468431
• 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)CSc3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(CSc1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)C1CCCO1
• InChI: InChI=1S/C23H27N3O3S/c1-16-20(13-25-22(27)15-30-18-6-3-2-4-7-18)19-9-10-26(14-17(19)12-24-16)23(28)21-8-5-11-29-21/h2-4,6-7,12,21H,5,8-11,13-15H2,1H3,(H,25,27)
• InChIKey: GHCQFMOBNJRMGB-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-(phenylsulfanyl)acetamide
• IUPAC传统名: N-{[3-methyl-7-(oxolane-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-(phenylsulfanyl)acetamide
• 别名: N-{[3-methyl-7-(tetrahydro-2-furanylcarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.940756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3039945
• LogD (pH = 7.4): 1.4721549
• Log P: 1.4748285
• 摩尔折射率: 118.6784 cm^3
• 极化性: 45.73726 Å^3
• 极化表面积: 71.53 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: 1.5
• LOG S: -3.79
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6