N3-ethyl-1-(2-methylpropyl)-4-oxo-N5-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 846591
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC)C(=O)NCCCc1ccccc1
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-4-23-21(27)18-14-25(13-16(2)3)15-19(20(18)26)22(28)24-12-8-11-17-9-6-5-7-10-17/h5-7,9-10,14-16H,4,8,11-13H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: DSHJNNZAYBWBQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.15961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7235665
• LogD (pH = 7.4): 2.7235668
• Log P: 2.7235668
• 摩尔折射率: 110.9589 cm^3
• 极化性: 42.206913 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -6.37
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7