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

• ChemBase编号: 555204
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1cc(OC)ccc1)C(=O)NC(C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C22H29N3O4/c1-14(2)11-25-12-18(20(26)19(13-25)22(28)24-15(3)4)21(27)23-10-16-7-6-8-17(9-16)29-5/h6-9,12-15H,10-11H2,1-5H3,(H,23,27)(H,24,28)
• InChIKey: SDHDCHDEWXTLGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.833866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2492404
• LogD (pH = 7.4): 2.2492406
• Log P: 2.2492406
• 摩尔折射率: 112.4849 cm^3
• 极化性: 42.889606 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.51
• LOG S: -5.49
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5