1-[2-(3-chlorophenyl)ethyl]-N-[2-(diethylamino)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 607988
• 分子式: C23H32ClN3O3
• 平均质量: 433.97148
• 单一同位素质量: 433.21321958
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)NCCN(CC)CC
• Canonical SMILES: COCc1c(C(=O)NCCN(CC)CC)c(=O)cc(n1CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C23H32ClN3O3/c1-5-26(6-2)13-11-25-23(29)22-20(16-30-4)27(17(3)14-21(22)28)12-10-18-8-7-9-19(24)15-18/h7-9,14-15H,5-6,10-13,16H2,1-4H3,(H,25,29)
• InChIKey: RVXGUMNZGOZNHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-N-[2-(diethylamino)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-N-[2-(diethylamino)ethyl]-2-(methoxymethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 1-[2-(3-chlorophenyl)ethyl]-N-[2-(diethylamino)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.823441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25206602
• LogD (pH = 7.4): 2.0206757
• Log P: 3.0105774
• 摩尔折射率: 125.3261 cm^3
• 极化性: 46.84875 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.27
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7