N-[2-fluoro-5-({[2-(3-phenylpyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 832890
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(NC(=O)C)cc(NC(=O)NCCN2CC(CC2)c2ccccc2)ccc1F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C)F)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H25FN4O2/c1-15(27)24-20-13-18(7-8-19(20)22)25-21(28)23-10-12-26-11-9-17(14-26)16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,24,27)(H2,23,25,28)
• InChIKey: KUPDIHPJQCJUHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-5-({[2-(3-phenylpyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[2-fluoro-5-({[2-(3-phenylpyrrolidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{2-fluoro-5-[({[2-(3-phenylpyrrolidin-1-yl)ethyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.919748
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.4798003
• LogD (pH = 7.4): 1.2694821
• Log P: 2.404718
• 摩尔折射率: 109.7005 cm^3
• 极化性: 40.411312 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: 3
• 质子供体: 3
• Log P: 2.93
• LOG S: -4.5
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 6