2-fluoro-N-methyl-5-[({[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]benzamide

• ChemBase编号: 438658
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCC2CN(c3ccc(cc3)C)CC2)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H25FN4O2/c1-14-3-6-17(7-4-14)26-10-9-15(13-26)12-24-21(28)25-16-5-8-19(22)18(11-16)20(27)23-2/h3-8,11,15H,9-10,12-13H2,1-2H3,(H,23,27)(H2,24,25,28)
• InChIKey: CMKJVMMSFJAIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-5-[({[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]benzamide
• IUPAC传统名: 2-fluoro-N-methyl-5-[({[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}carbamoyl)amino]benzamide
• 别名: 2-fluoro-N-methyl-5-{[({[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}amino)carbonyl]amino}benzamide

理论计算性质

JChem

• Log P: 2.8070416
• 摩尔折射率: 109.7949 cm^3
• 极化性: 39.83393 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
• Acid pKa: 12.754277
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4821553
• LogD (pH = 7.4): 2.8009915

Provided by Chembridge

• Log P: 2.5
• LOG S: -4.14
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 3