N-[3-(3-ethylphenoxy)propyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 563023
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C19H24N2O3/c1-4-15-7-5-8-17(13-15)24-12-6-11-20(2)19(23)16-9-10-18(22)21(3)14-16/h5,7-10,13-14H,4,6,11-12H2,1-3H3
• InChIKey: ALNOXTVREVDCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N,1-dimethyl-6-oxopyridine-3-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9779997
• LogD (pH = 7.4): 1.9780008
• Log P: 1.9780008
• 摩尔折射率: 95.6166 cm^3
• 极化性: 36.072624 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.58
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7