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

• ChemBase编号: 607858
• 分子式: C27H27F2N3O4
• 平均质量: 495.5177864
• 单一同位素质量: 495.1969628
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C27H27F2N3O4/c28-20-7-3-5-18(13-20)10-11-30-26(34)22-16-32(15-21-8-4-12-36-21)17-23(25(22)33)27(35)31-14-19-6-1-2-9-24(19)29/h1-3,5-7,9,13,16-17,21H,4,8,10-12,14-15H2,(H,30,34)(H,31,35)
• InChIKey: SBHYQPGXURBAQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.863257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1063528
• LogD (pH = 7.4): 3.1063528
• Log P: 3.106353
• 摩尔折射率: 131.1652 cm^3
• 极化性: 49.313305 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: 1.92
• LOG S: -7.92
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9