N-(3-methylphenyl)-3-[2-(4-propanoylphenoxy)acetamido]propanamide

• ChemBase编号: 499138
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(Nc1cc(ccc1)C)CCNC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)NCCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C21H24N2O4/c1-3-19(24)16-7-9-18(10-8-16)27-14-21(26)22-12-11-20(25)23-17-6-4-5-15(2)13-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: ZSTAVLXYIGQKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-[2-(4-propanoylphenoxy)acetamido]propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-[2-(4-propanoylphenoxy)acetamido]propanamide
• 别名: N-(3-methylphenyl)-3-{[(4-propionylphenoxy)acetyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.070467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.631194
• LogD (pH = 7.4): 2.6311939
• Log P: 2.631194
• 摩尔折射率: 104.4569 cm^3
• 极化性: 39.556293 Å^3
• 极化表面积: 84.5 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: 3.15
• LOG S: -4.58
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9