1-(2-methylpropyl)-4-oxo-N3-(2-phenylethyl)-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 752244
• 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)NCCc1ccccc1)C(=O)NC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2ccccc2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C22H29N3O3/c1-15(2)12-25-13-18(20(26)19(14-25)22(28)24-16(3)4)21(27)23-11-10-17-8-6-5-7-9-17/h5-9,13-16H,10-12H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: SRDTXMGLZYCJGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0573845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6955729
• LogD (pH = 7.4): 2.695573
• Log P: 2.695573
• 摩尔折射率: 110.7767 cm^3
• 极化性: 42.20674 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -6.18
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6