6-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 403681
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CC(Cc1occc1)CO
• Canonical SMILES: OCC(Cn1ccc2c(c1=O)cc(c(n2)OC)C#N)Cc1ccco1
• InChI: InChI=1S/C18H17N3O4/c1-24-17-13(9-19)8-15-16(20-17)4-5-21(18(15)23)10-12(11-22)7-14-3-2-6-25-14/h2-6,8,12,22H,7,10-11H2,1H3
• InChIKey: XTLCZGRKCFSQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[3-(2-furyl)-2-(hydroxymethyl)propyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• 极化表面积: 99.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.415223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.18867
• LogD (pH = 7.4): 1.18867
• Log P: 1.18867
• 摩尔折射率: 91.0418 cm^3
• 极化性: 33.90789 Å^3

Provided by Chembridge

• 极化表面积: 101.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.13