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

• ChemBase编号: 754074
• 分子式: C25H26FN3O4S
• 平均质量: 483.5550432
• 单一同位素质量: 483.16280555
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NCc1cscc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCc1cscc1
• InChI: InChI=1S/C25H26FN3O4S/c26-19-4-1-3-17(11-19)6-8-27-24(31)21-14-29(13-20-5-2-9-33-20)15-22(23(21)30)25(32)28-12-18-7-10-34-16-18/h1,3-4,7,10-11,14-16,20H,2,5-6,8-9,12-13H2,(H,27,31)(H,28,32)
• InChIKey: VWSZCOLTMWIGOW-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-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(oxolan-2-ylmethyl)-N5-(thiophen-3-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-4-oxo-1-(tetrahydro-2-furanylmethyl)-N'-(3-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.354078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7440927
• LogD (pH = 7.4): 2.744093
• Log P: 2.744093
• 摩尔折射率: 128.0546 cm^3
• 极化性: 48.305126 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: 1.43
• LOG S: -7.62
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9