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

• ChemBase编号: 637751
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(c2c(C)cccc2)CC(CNC(=O)Nc2cc(NC(=O)C)ccc2F)CC1
• Canonical SMILES: O=C(Nc1cc(ccc1F)NC(=O)C)NCC1CCN(C1)c1ccccc1C
• InChI: InChI=1S/C21H25FN4O2/c1-14-5-3-4-6-20(14)26-10-9-16(13-26)12-23-21(28)25-19-11-17(24-15(2)27)7-8-18(19)22/h3-8,11,16H,9-10,12-13H2,1-2H3,(H,24,27)(H2,23,25,28)
• InChIKey: ILYDVIWIIHDPMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.410667
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7493825
• LogD (pH = 7.4): 2.9667802
• Log P: 2.9704356
• 摩尔折射率: 110.6828 cm^3
• 极化性: 40.03515 Å^3
• 极化表面积: 73.47 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: 2
• 质子供体: 3
• Log P: 3.2
• LOG S: -4.74
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5