N-methyl-2-{4-[({[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]phenyl}acetamide

• ChemBase编号: 816845
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)Nc2ccc(CC(=O)NC)cc2)CC1
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O2/c1-16-5-3-4-6-20(16)26-12-11-18(15-26)14-24-22(28)25-19-9-7-17(8-10-19)13-21(27)23-2/h3-10,18H,11-15H2,1-2H3,(H,23,27)(H2,24,25,28)
• InChIKey: AHTSNASJJOVIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[({[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]phenyl}acetamide
• IUPAC传统名: N-methyl-2-{4-[({[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]phenyl}acetamide
• 别名: N-methyl-2-(4-{[({[1-(2-methylphenyl)pyrrolidin-3-yl]methyl}amino)carbonyl]amino}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.567163
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4234524
• LogD (pH = 7.4): 2.6408894
• Log P: 2.644505
• 摩尔折射率: 113.6299 cm^3
• 极化性: 42.208874 Å^3
• 极化表面积: 73.47 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: 2
• 质子供体: 3
• Log P: 1.81
• LOG S: -3.52
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6