6-[2-(4-hydroxyphenyl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 587329
• 分子式: C18H15N3O3
• 平均质量: 321.33
• 单一同位素质量: 321.11134136
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCc1ccc(cc1)O
• Canonical SMILES: COc1nc2ccn(c(=O)c2cc1C#N)CCc1ccc(cc1)O
• InChI: InChI=1S/C18H15N3O3/c1-24-17-13(11-19)10-15-16(20-17)7-9-21(18(15)23)8-6-12-2-4-14(22)5-3-12/h2-5,7,9-10,22H,6,8H2,1H3
• InChIKey: OPJLNOSFASNGNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5663033
• LogD (pH = 7.4): 2.5629654
• Log P: 2.566346
• 摩尔折射率: 89.5753 cm^3
• 极化性: 33.301266 Å^3
• 极化表面积: 86.45 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: 5
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.99
• 极化表面积: 88.14 Å^2
• 可自由旋转的化学键: 4