3-methyl-N-{2-methyl-5-[2-(methylamino)acetamido]phenyl}benzamide

• ChemBase编号: 632819
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(Nc1cc(NC(=O)CNC)ccc1C)c1cc(ccc1)C
• Canonical SMILES: CNCC(=O)Nc1ccc(c(c1)NC(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C18H21N3O2/c1-12-5-4-6-14(9-12)18(23)21-16-10-15(8-7-13(16)2)20-17(22)11-19-3/h4-10,19H,11H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: KHBAYUQUDKLJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{2-methyl-5-[2-(methylamino)acetamido]phenyl}benzamide
• IUPAC传统名: 3-methyl-N-{2-methyl-5-[2-(methylamino)acetamido]phenyl}benzamide
• 别名: 3-methyl-N-(2-methyl-5-{[(methylamino)acetyl]amino}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.45393
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.047007274
• LogD (pH = 7.4): 1.7261782
• Log P: 2.8381343
• 摩尔折射率: 94.6712 cm^3
• 极化性: 34.711452 Å^3
• 极化表面积: 70.23 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: 3
• 质子供体: 3
• Log P: 1.45
• LOG S: -2.71
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5