N-(2-ethylphenyl)-3-[(2,3,5,6-tetramethylphenyl)formamido]propanamide

• ChemBase编号: 745377
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C22H28N2O2/c1-6-18-9-7-8-10-19(18)24-20(25)11-12-23-22(26)21-16(4)14(2)13-15(3)17(21)5/h7-10,13H,6,11-12H2,1-5H3,(H,23,26)(H,24,25)
• InChIKey: QMUJKLJBFBEKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylphenyl)-3-[(2,3,5,6-tetramethylphenyl)formamido]propanamide
• IUPAC传统名: N-(2-ethylphenyl)-3-[(2,3,5,6-tetramethylphenyl)formamido]propanamide
• 别名: N-{3-[(2-ethylphenyl)amino]-3-oxopropyl}-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.216296
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.208535
• LogD (pH = 7.4): 5.2085357
• Log P: 5.2085357
• 摩尔折射率: 108.9014 cm^3
• 极化性: 40.143394 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.86
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6