N,N-diethyl-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 732461
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)N(CC)CC
• Canonical SMILES: COCc1c(c(=O)cc(n1CCCc1ccccc1)C)C(=O)N(CC)CC
• InChI: InChI=1S/C22H30N2O3/c1-5-23(6-2)22(26)21-19(16-27-4)24(17(3)15-20(21)25)14-10-13-18-11-8-7-9-12-18/h7-9,11-12,15H,5-6,10,13-14,16H2,1-4H3
• InChIKey: JSLQADLIYGBWKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N,N-diethyl-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: N,N-diethyl-2-(methoxymethyl)-6-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0561326
• LogD (pH = 7.4): 3.056133
• Log P: 3.056133
• 摩尔折射率: 111.9999 cm^3
• 极化性: 41.61423 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -4.58
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6