6-{[4-(hydroxymethyl)phenyl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 332447
• 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)Cc1ccc(cc1)CO
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1ccc(cc1)CO
• InChI: InChI=1S/C18H15N3O3/c1-24-17-14(9-19)8-15-16(20-17)6-7-21(18(15)23)10-12-2-4-13(11-22)5-3-12/h2-8,22H,10-11H2,1H3
• InChIKey: GCSXFCCFFSUZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(hydroxymethyl)phenyl]methyl}-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{[4-(hydroxymethyl)phenyl]methyl}-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[4-(hydroxymethyl)benzyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.004671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8139002
• LogD (pH = 7.4): 1.8139002
• Log P: 1.8139002
• 摩尔折射率: 89.6553 cm^3
• 极化性: 33.30845 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: 2.38
• LOG S: -3.84
• 极化表面积: 88.14 Å^2
• 可自由旋转的化学键: 4