N-[2-(3-acetamidopropanamido)-4-methylphenyl]-2-methylbenzamide

• ChemBase编号: 530980
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(Nc1c(NC(=O)CCNC(=O)C)cc(cc1)C)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1cc(C)ccc1NC(=O)c1ccccc1C)CCNC(=O)C
• InChI: InChI=1S/C20H23N3O3/c1-13-8-9-17(23-20(26)16-7-5-4-6-14(16)2)18(12-13)22-19(25)10-11-21-15(3)24/h4-9,12H,10-11H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)
• InChIKey: MOKDPQCNTTVFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-acetamidopropanamido)-4-methylphenyl]-2-methylbenzamide
• IUPAC传统名: N-[2-(3-acetamidopropanamido)-4-methylphenyl]-2-methylbenzamide
• 别名: N-(2-{[3-(acetylamino)propanoyl]amino}-4-methylphenyl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.840034
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4614131
• LogD (pH = 7.4): 2.4614117
• Log P: 2.4614134
• 摩尔折射率: 104.0398 cm^3
• 极化性: 38.08107 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.44
• LOG S: -3.01
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 6