N3-ethyl-N5-(furan-2-ylmethyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 716030
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NCc1occc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1ccco1
• InChI: InChI=1S/C22H23N3O4/c1-2-23-21(27)18-14-25(11-10-16-7-4-3-5-8-16)15-19(20(18)26)22(28)24-13-17-9-6-12-29-17/h3-9,12,14-15H,2,10-11,13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: QEZWOAMUNHBOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-ethyl-N5-(furan-2-ylmethyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-ethyl-N5-(furan-2-ylmethyl)-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N-ethyl-N'-(2-furylmethyl)-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.1300335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8194145
• LogD (pH = 7.4): 1.819414
• Log P: 1.8194147
• 摩尔折射率: 109.6172 cm^3
• 极化性: 41.23722 Å^3
• 极化表面积: 91.65 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: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -5.92
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7