N-[3-(2,4-dimethylphenoxy)propyl]-N,1-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 705691
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(c(=O)n(ccc1)C)C(=O)N(CCCOc1c(cc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCCN(C(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C19H24N2O3/c1-14-8-9-17(15(2)13-14)24-12-6-11-21(4)19(23)16-7-5-10-20(3)18(16)22/h5,7-10,13H,6,11-12H2,1-4H3
• InChIKey: FQMJGXCOEUGGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,4-dimethylphenoxy)propyl]-N,1-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(2,4-dimethylphenoxy)propyl]-N,1-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-(2,4-dimethylphenoxy)propyl]-N,1-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1990423
• LogD (pH = 7.4): 2.1990428
• Log P: 2.1990428
• 摩尔折射率: 96.1319 cm^3
• 极化性: 35.99679 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.17
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6