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

• ChemBase编号: 633909
• 分子式: C25H26ClN3O4
• 平均质量: 467.94464
• 单一同位素质量: 467.16118401
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NCc1ccccc1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H26ClN3O4/c1-33-13-12-29-16-21(24(31)27-11-10-18-8-5-9-20(26)14-18)23(30)22(17-29)25(32)28-15-19-6-3-2-4-7-19/h2-9,14,16-17H,10-13,15H2,1H3,(H,27,31)(H,28,32)
• InChIKey: QQBYOOJNPPORKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.428451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.959429
• LogD (pH = 7.4): 2.9594293
• Log P: 2.9594293
• 摩尔折射率: 128.326 cm^3
• 极化性: 48.846703 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -7.33
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9