1-ethyl-2-oxo-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 649521
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(=O)cc(C(=O)NCCc2cc(OC(C)C)ccc2)ccn1CC
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NCCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C19H24N2O3/c1-4-21-11-9-16(13-18(21)22)19(23)20-10-8-15-6-5-7-17(12-15)24-14(2)3/h5-7,9,11-14H,4,8,10H2,1-3H3,(H,20,23)
• InChIKey: CDVGIKZJOOOOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-oxo-N-{2-[3-(propan-2-yloxy)phenyl]ethyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(3-isopropoxyphenyl)ethyl]-2-oxopyridine-4-carboxamide
• 别名: 1-ethyl-N-[2-(3-isopropoxyphenyl)ethyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.553759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0779788
• LogD (pH = 7.4): 2.0779793
• Log P: 2.0779793
• 摩尔折射率: 95.4069 cm^3
• 极化性: 36.147327 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.98
• LOG S: -3.29
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7