N-[2-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)ethyl]-N-methylmethanesulfonamide

• ChemBase编号: 452368
• 分子式: C14H16N4O4S
• 平均质量: 336.36624
• 单一同位素质量: 336.08922601
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCN(S(=O)(=O)C)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H16N4O4S/c1-17(23(3,20)21)6-7-18-5-4-12-11(14(18)19)8-10(9-15)13(16-12)22-2/h4-5,8H,6-7H2,1-3H3
• InChIKey: YNGGLGNAAXPJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)ethyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[2-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6-yl)ethyl]-N-methylmethanesulfonamide
• 别名: N-[2-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6(5H)-yl)ethyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4026454
• LogD (pH = 7.4): -0.4026454
• Log P: -0.4026454
• 摩尔折射率: 84.1181 cm^3
• 极化性: 32.207985 Å^3
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.36
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 4