3-(2-methylphenyl)-3-phenyl-N-[2-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 472895
• 分子式: C23H24N2O
• 平均质量: 344.44946
• 单一同位素质量: 344.1888634
• SMILES: C(c1c(C)cccc1)(CC(=O)NCCc1cnccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C23H24N2O/c1-18-8-5-6-12-21(18)22(20-10-3-2-4-11-20)16-23(26)25-15-13-19-9-7-14-24-17-19/h2-12,14,17,22H,13,15-16H2,1H3,(H,25,26)
• InChIKey: LWDKMSJZEFGWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-phenyl-N-[2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methylphenyl)-3-phenyl-N-[2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-(2-methylphenyl)-3-phenyl-N-[2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.80076
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.111111
• LogD (pH = 7.4): 4.200697
• Log P: 4.2020025
• 摩尔折射率: 105.581 cm^3
• 极化性: 40.84295 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.84
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7