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

• ChemBase编号: 480214
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCCCC)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCCc1nc2c([nH]1)cccc2)C(C)C
• InChI: InChI=1S/C23H29N5O3/c1-4-5-11-24-22(30)16-13-28(15(2)3)14-17(21(16)29)23(31)25-12-10-20-26-18-8-6-7-9-19(18)27-20/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,24,30)(H,25,31)(H,26,27)
• InChIKey: SQZPXNYDCQVSNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805469
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8562385
• LogD (pH = 7.4): 2.0790994
• Log P: 2.082945
• 摩尔折射率: 119.088 cm^3
• 极化性: 46.52089 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -7.26
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 6