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

• ChemBase编号: 846716
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)NCc1cnccc1
• Canonical SMILES: CCc1n(Cc2ccc(o2)C)c(C)cc(=O)c1C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c1-4-18-20(21(26)23-12-16-6-5-9-22-11-16)19(25)10-14(2)24(18)13-17-8-7-15(3)27-17/h5-11H,4,12-13H2,1-3H3,(H,23,26)
• InChIKey: NSELWFQLEUACFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-ethyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-4-oxo-N-(3-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.638756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0059972
• LogD (pH = 7.4): 2.077512
• Log P: 2.0785258
• 摩尔折射率: 106.4754 cm^3
• 极化性: 39.114765 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.7
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 5