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

• ChemBase编号: 826754
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)NCCc1ncccc1
• Canonical SMILES: CCc1n(Cc2ccc(o2)C)c(C)cc(=O)c1C(=O)NCCc1ccccn1
• InChI: InChI=1S/C22H25N3O3/c1-4-19-21(22(27)24-12-10-17-7-5-6-11-23-17)20(26)13-15(2)25(19)14-18-9-8-16(3)28-18/h5-9,11,13H,4,10,12,14H2,1-3H3,(H,24,27)
• InChIKey: MUDOBCDZFGMULI-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-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-ethyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-4-oxo-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.868065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3530133
• LogD (pH = 7.4): 2.3964255
• Log P: 2.3970103
• 摩尔折射率: 110.6526 cm^3
• 极化性: 40.95657 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -5.5
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6