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

• ChemBase编号: 509180
• 分子式: C24H30FN3O4S
• 平均质量: 475.5761032
• 单一同位素质量: 475.19410568
• SMILES: c1(c(=O)c(cn(c1)CC1OCCC1)C(=O)NCCc1cc(F)ccc1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1cn(CC2CCCO2)cc(c1=O)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C24H30FN3O4S/c1-33-12-4-9-26-23(30)20-15-28(14-19-7-3-11-32-19)16-21(22(20)29)24(31)27-10-8-17-5-2-6-18(25)13-17/h2,5-6,13,15-16,19H,3-4,7-12,14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: INVZZLATMSIQJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.53291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2474139
• LogD (pH = 7.4): 2.2474144
• Log P: 2.2474144
• 摩尔折射率: 128.1735 cm^3
• 极化性: 48.622047 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -7.53
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 10