N3-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 445778
• 分子式: C22H26ClN5O3
• 平均质量: 443.92654
• 单一同位素质量: 443.1724174
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C22H26ClN5O3/c1-4-24-21(30)15-11-28(10-13(2)3)12-16(20(15)29)22(31)25-8-7-19-26-17-6-5-14(23)9-18(17)27-19/h5-6,9,11-13H,4,7-8,10H2,1-3H3,(H,24,30)(H,25,31)(H,26,27)
• InChIKey: PRDJGQAKGYALKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N5-ethyl-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-N5-ethyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-N'-ethyl-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.703953
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0386705
• LogD (pH = 7.4): 2.1884751
• Log P: 2.190819
• 摩尔折射率: 119.3446 cm^3
• 极化性: 46.56318 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 1.38
• LOG S: -7.27
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6