2-methoxy-6-[2-(2-methylpropanesulfonyl)ethyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 677233
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCS(=O)(=O)CC(C)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCS(=O)(=O)CC(C)C
• InChI: InChI=1S/C16H19N3O4S/c1-11(2)10-24(21,22)7-6-19-5-4-14-13(16(19)20)8-12(9-17)15(18-14)23-3/h4-5,8,11H,6-7,10H2,1-3H3
• InChIKey: HRWBSZVHKDQMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-[2-(2-methylpropanesulfonyl)ethyl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-[2-(2-methylpropanesulfonyl)ethyl]-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(isobutylsulfonyl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9329618
• LogD (pH = 7.4): 0.9329618
• Log P: 0.9329618
• 摩尔折射率: 89.9554 cm^3
• 极化性: 34.704514 Å^3
• 极化表面积: 100.36 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: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.98
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 6