N-(3-ethoxypropyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 686954
• 分子式: C26H37N3O5
• 平均质量: 471.58908
• 单一同位素质量: 471.2733213
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCOCC1)COc1ccc(cc1)C)C(=O)NCCCOCC
• Canonical SMILES: CCOCCCNC(=O)c1c(=O)cc(n(c1COc1ccc(cc1)C)CCN1CCOCC1)C
• InChI: InChI=1S/C26H37N3O5/c1-4-32-15-5-10-27-26(31)25-23(19-34-22-8-6-20(2)7-9-22)29(21(3)18-24(25)30)12-11-28-13-16-33-17-14-28/h6-9,18H,4-5,10-17,19H2,1-3H3,(H,27,31)
• InChIKey: TUFXWFOZHZJZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-6-methyl-2-(4-methylphenoxymethyl)-1-[2-(morpholin-4-yl)ethyl]-4-oxopyridine-3-carboxamide
• 别名: N-(3-ethoxypropyl)-6-methyl-2-[(4-methylphenoxy)methyl]-1-[2-(4-morpholinyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.247419
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.466216
• LogD (pH = 7.4): 2.0209422
• Log P: 2.0355208
• 摩尔折射率: 135.9384 cm^3
• 极化性: 51.15559 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.67
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 10