N3-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-N5-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 344830
• 分子式: C20H21ClF3N3O4
• 平均质量: 459.8466496
• 单一同位素质量: 459.11726851
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C20H21ClF3N3O4/c1-31-8-7-27-10-15(17(28)16(11-27)19(30)26-12-20(22,23)24)18(29)25-6-5-13-3-2-4-14(21)9-13/h2-4,9-11H,5-8,12H2,1H3,(H,25,29)(H,26,30)
• InChIKey: RGUKTEUSOVJUJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-N5-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-N5-(2,2,2-trifluoroethyl)pyridine-3,5-dicarboxamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-1-(2-methoxyethyl)-4-oxo-N'-(2,2,2-trifluoroethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.675038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1900265
• LogD (pH = 7.4): 2.188016
• Log P: 2.1900525
• 摩尔折射率: 109.1635 cm^3
• 极化性: 40.549953 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -6.82
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8