2-methoxy-6-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 555844
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCn1ccc2c(c1=O)cc(c(n2)OC)C#N
• InChI: InChI=1S/C16H15N5O4/c1-23-9-13-19-14(25-20-13)4-6-21-5-3-12-11(16(21)22)7-10(8-17)15(18-12)24-2/h3,5,7H,4,6,9H2,1-2H3
• InChIKey: YIPJWWXVDKLCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-methoxy-6-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-6-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2461865
• LogD (pH = 7.4): 1.2461865
• Log P: 1.2461865
• 摩尔折射率: 88.5597 cm^3
• 极化性: 32.30858 Å^3
• 极化表面积: 114.37 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: 8
• 质子供体: 0
• Log P: 1.47
• LOG S: -3.21
• 极化表面积: 116.06 Å^2
• 可自由旋转的化学键: 6