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

• ChemBase编号: 432506
• 分子式: C26H34FN3O5
• 平均质量: 487.5636632
• 单一同位素质量: 487.24824942
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F)C
• InChI: InChI=1S/C26H34FN3O5/c1-18(2)34-13-5-10-28-25(32)22-16-30(15-21-8-4-12-35-21)17-23(24(22)31)26(33)29-11-9-19-6-3-7-20(27)14-19/h3,6-7,14,16-18,21H,4-5,8-13,15H2,1-2H3,(H,28,32)(H,29,33)
• InChIKey: UFYRJEFTLDONLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503742
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.025545
• LogD (pH = 7.4): 2.0255451
• Log P: 2.0255451
• 摩尔折射率: 131.4125 cm^3
• 极化性: 49.947033 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.02
• LOG S: -7.31
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 11