N-[2-(2-ethoxyphenoxy)ethyl]-N,1-dimethyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 573791
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N(CCOc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)c1ccc(n(c1=O)C)C(C)C)C
• InChI: InChI=1S/C21H28N2O4/c1-6-26-18-9-7-8-10-19(18)27-14-13-22(4)20(24)16-11-12-17(15(2)3)23(5)21(16)25/h7-12,15H,6,13-14H2,1-5H3
• InChIKey: KBFRWBWIABMFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethoxyphenoxy)ethyl]-N,1-dimethyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(2-ethoxyphenoxy)ethyl]-6-isopropyl-N,1-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(2-ethoxyphenoxy)ethyl]-6-isopropyl-N,1-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4009445
• LogD (pH = 7.4): 2.4009447
• Log P: 2.4009447
• 摩尔折射率: 107.2106 cm^3
• 极化性: 40.5146 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.2
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8