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

• ChemBase编号: 679635
• 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)NCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C28H30FN3O4/c1-19-5-2-7-21(13-19)15-31-28(35)25-18-32(16-23-9-4-12-36-23)17-24(26(25)33)27(34)30-11-10-20-6-3-8-22(29)14-20/h2-3,5-8,13-14,17-18,23H,4,9-12,15-16H2,1H3,(H,30,34)(H,31,35)
• InChIKey: MQVNFMOXHDFJBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4770722
• LogD (pH = 7.4): 3.4770725
• Log P: 3.4770725
• 摩尔折射率: 135.99 cm^3
• 极化性: 51.36069 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 2.28
• LOG S: -8.29
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9