ethyl 4-oxo-5-phenoxy-1-[4-(pyrrolidin-1-yl)butyl]-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 795436
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(c(=O)c(cn(c1)CCCCN1CCCC1)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(CCCCN2CCCC2)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-2-27-22(26)19-16-24(15-9-8-14-23-12-6-7-13-23)17-20(21(19)25)28-18-10-4-3-5-11-18/h3-5,10-11,16-17H,2,6-9,12-15H2,1H3
• InChIKey: FVWNOTBHKQGTEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-5-phenoxy-1-[4-(pyrrolidin-1-yl)butyl]-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 4-oxo-5-phenoxy-1-[4-(pyrrolidin-1-yl)butyl]pyridine-3-carboxylate
• 别名: ethyl 4-oxo-5-phenoxy-1-(4-pyrrolidin-1-ylbutyl)-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21158853
• LogD (pH = 7.4): 1.636294
• Log P: 3.5388706
• 摩尔折射率: 109.8005 cm^3
• 极化性: 42.02767 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.18
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 10