2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 753081
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: CCc1c(C(=O)NCCCN2CCOCC2)c(=O)cc(n1Cc1ccc(o1)C)C
• InChI: InChI=1S/C22H31N3O4/c1-4-19-21(22(27)23-8-5-9-24-10-12-28-13-11-24)20(26)14-16(2)25(19)15-18-7-6-17(3)29-18/h6-7,14H,4-5,8-13,15H2,1-3H3,(H,23,27)
• InChIKey: NWQMCNGIOBSCGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-N-[3-(morpholin-4-yl)propyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-N-[3-(morpholin-4-yl)propyl]-4-oxopyridine-3-carboxamide
• 别名: 2-ethyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-N-[3-(4-morpholinyl)propyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.13587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53591806
• LogD (pH = 7.4): 1.3957356
• Log P: 1.4318289
• 摩尔折射率: 115.9787 cm^3
• 极化性: 42.972454 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.03
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7