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

• ChemBase编号: 716114
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H15N5O2/c1-26-18-12(11-20)10-13-14(23-18)6-8-24(19(13)25)9-7-17-21-15-4-2-3-5-16(15)22-17/h2-6,8,10H,7,9H2,1H3,(H,21,22)
• InChIKey: UAFHTSSSQOUFBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9511805
• LogD (pH = 7.4): 2.173846
• Log P: 2.1776874
• 摩尔折射率: 95.7763 cm^3
• 极化性: 36.99797 Å^3
• 极化表面积: 94.9 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: 3.36
• LOG S: -4.85
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 4