3-methyl 5-propan-2-yl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

• ChemBase编号: 175169
• 分子式: C19H20N2O7
• 平均质量: 388.3713
• 单一同位素质量: 388.12705099
• SMILES: c1cc(cc(c1)[N+](=O)[O-])C1C(=C(NC(=C1C(=O)OC)C=O)C)C(=O)OC(C)C
• Canonical SMILES: COC(=O)C1=C(C=O)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC(C)C)C
• InChI: InChI=1S/C19H20N2O7/c1-10(2)28-19(24)15-11(3)20-14(9-22)17(18(23)27-4)16(15)12-6-5-7-13(8-12)21(25)26/h5-10,16,20H,1-4H3
• InChIKey: NOJOPYUNEHPTPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl 5-propan-2-yl 2-formyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• IUPAC传统名: 3-isopropyl 5-methyl 6-formyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• 别名: 2-Formyl-1,4-dihydro-6-methyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic Acid 3-Methyl 5-(1-Methylethyl) Ester; 4-(3-Nitrophenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic Acid 5-Isopropyl Ester 3-Methyl Ester

登记号

• CAS号: 75530-60-8
• PubChem SID: 164231079
• PubChem CID: 11406591

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8558095
• LogD (pH = 7.4): 1.8558147
• Log P: 1.8558148
• 摩尔折射率: 101.8929 cm^3
• 极化性: 37.7671 Å^3
• 极化表面积: 127.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Yellow Solid
• 熔点: 144-146°C

详细说明

Toronto Research Chemicals - N503510

Nilvadipene analogue