N3-benzyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 714231
• 分子式: C28H30FN3O4
• 平均质量: 491.5539032
• 单一同位素质量: 491.22203468
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C28H30FN3O4/c1-31(16-21-7-3-2-4-8-21)28(35)25-19-32(17-23-11-6-14-36-23)18-24(26(25)33)27(34)30-13-12-20-9-5-10-22(29)15-20/h2-5,7-10,15,18-19,23H,6,11-14,16-17H2,1H3,(H,30,34)
• InChIKey: MOYZBVQSEZOYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-N5-[2-(3-fluorophenyl)ethyl]-N3-methyl-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-benzyl-N'-[2-(3-fluorophenyl)ethyl]-N-methyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.653284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.187327
• LogD (pH = 7.4): 3.1873271
• Log P: 3.1873271
• 摩尔折射率: 135.8455 cm^3
• 极化性: 51.43635 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -6.94
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 9