N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide

• ChemBase编号: 642598
• 分子式: C20H18N2O3
• 平均质量: 334.36852
• 单一同位素质量: 334.13174245
• SMILES: C(=O)(C(=O)c1occc1)NC(c1c(cc(cc1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1cccnc1)NC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C20H18N2O3/c1-13-7-8-16(14(2)11-13)18(15-5-3-9-21-12-15)22-20(24)19(23)17-6-4-10-25-17/h3-12,18H,1-2H3,(H,22,24)
• InChIKey: VLBFIAALDDCHGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(furan-2-yl)-2-oxoacetamide
• 别名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2-furyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.296891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.221252
• LogD (pH = 7.4): 3.2844176
• Log P: 3.2853513
• 摩尔折射率: 94.1864 cm^3
• 极化性: 35.79232 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.35
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5