N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 334094
• 分子式: C21H26F3N3O5
• 平均质量: 457.4434496
• 单一同位素质量: 457.18245561
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C21H26F3N3O5/c1-13(2)6-8-27-11-14(19(29)25-7-10-31-3)17(28)15(12-27)20(30)26-18(21(22,23)24)16-5-4-9-32-16/h4-5,9,11-13,18H,6-8,10H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: YCWKBGRDINUSPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-N'-[2,2,2-trifluoro-1-(2-furyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.0515375
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.02817
• LogD (pH = 7.4): 2.0198
• Log P: 2.0282784
• 摩尔折射率: 110.087 cm^3
• 极化性: 41.061066 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.59
• LOG S: -5.6
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 8