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

• ChemBase编号: 733482
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NC1CCCCC1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C26H32FN3O4/c27-19-7-4-6-18(14-19)11-12-28-25(32)22-16-30(15-21-10-5-13-34-21)17-23(24(22)31)26(33)29-20-8-2-1-3-9-20/h4,6-7,14,16-17,20-21H,1-3,5,8-13,15H2,(H,28,32)(H,29,33)
• InChIKey: TWYFVADXIDPIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-N5-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-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: 14.544627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0384479
• LogD (pH = 7.4): 3.0384483
• Log P: 3.0384486
• 摩尔折射率: 127.3504 cm^3
• 极化性: 48.506657 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -7.51
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8