1-benzyl-N3-[2-(2-chlorophenyl)ethyl]-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 862601
• 分子式: C25H24ClN3O3
• 平均质量: 449.92936
• 单一同位素质量: 449.15061932
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCCc1c(Cl)cccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCCc1ccccc1Cl
• InChI: InChI=1S/C25H24ClN3O3/c26-22-9-5-4-8-18(22)12-13-27-24(31)20-15-29(14-17-6-2-1-3-7-17)16-21(23(20)30)25(32)28-19-10-11-19/h1-9,15-16,19H,10-14H2,(H,27,31)(H,28,32)
• InChIKey: OQYKNEBTPFQMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-[2-(2-chlorophenyl)ethyl]-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-[2-(2-chlorophenyl)ethyl]-N5-cyclopropyl-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-[2-(2-chlorophenyl)ethyl]-N'-cyclopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.398847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.471969
• LogD (pH = 7.4): 3.4719694
• Log P: 3.4719694
• 摩尔折射率: 124.4937 cm^3
• 极化性: 47.41767 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -7.59
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 8