N3-[(4-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 332395
• 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)NCc1ccc(cc1)C)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C22H29N3O3/c1-14(2)11-25-12-18(20(26)19(13-25)22(28)24-15(3)4)21(27)23-10-17-8-6-16(5)7-9-17/h6-9,12-15H,10-11H2,1-5H3,(H,23,27)(H,24,28)
• InChIKey: YGRJUNFRWWOLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(4-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-isopropyl-N5-[(4-methylphenyl)methyl]-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-isobutyl-N-isopropyl-N'-(4-methylbenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.002526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9203331
• LogD (pH = 7.4): 2.9203334
• Log P: 2.9203334
• 摩尔折射率: 111.0629 cm^3
• 极化性: 42.12766 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -6.46
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5