6-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 506018
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCc1cc(c(cc1)OCCC)OC
• Canonical SMILES: CCCOc1ccc(cc1OC)CCn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C21H21N3O4/c1-3-10-28-18-5-4-14(11-19(18)27-2)6-8-24-9-7-17-16(21(24)26)12-15(13-22)20(25)23-17/h4-5,7,9,11-12H,3,6,8,10H2,1-2H3,(H,23,25)
• InChIKey: OGJYDQIRHBOPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.8405695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5976105
• LogD (pH = 7.4): 1.5841094
• Log P: 1.5977861
• 摩尔折射率: 106.2299 cm^3
• 极化性: 39.40346 Å^3
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.38
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 7