1-(cyclohexylmethyl)-2-(methoxymethyl)-6-methyl-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 377979
• 分子式: C23H37N3O4
• 平均质量: 419.55758
• 单一同位素质量: 419.27840668
• SMILES: c1(c(n(c(cc1=O)C)CC1CCCCC1)COC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: COCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(n1CC1CCCCC1)C
• InChI: InChI=1S/C23H37N3O4/c1-18-15-21(27)22(23(28)24-9-6-10-25-11-13-30-14-12-25)20(17-29-2)26(18)16-19-7-4-3-5-8-19/h15,19H,3-14,16-17H2,1-2H3,(H,24,28)
• InChIKey: OWRNUFUIBGTSIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.505515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.73961455
• LogD (pH = 7.4): 1.599432
• Log P: 1.6355251
• 摩尔折射率: 121.3414 cm^3
• 极化性: 45.75872 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.64
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8