N-[4-fluoro-3-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 468976
• 分子式: C17H25FN4O2
• 平均质量: 336.4044032
• 单一同位素质量: 336.19615428
• SMILES: c1(NC(=O)NCCCN2CCCC2)cc(NC(=O)CC)ccc1F
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)NCCCN1CCCC1)F
• InChI: InChI=1S/C17H25FN4O2/c1-2-16(23)20-13-6-7-14(18)15(12-13)21-17(24)19-8-5-11-22-9-3-4-10-22/h6-7,12H,2-5,8-11H2,1H3,(H,20,23)(H2,19,21,24)
• InChIKey: MOGJTEKFYNSVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-[4-fluoro-3-({[3-(pyrrolidin-1-yl)propyl]carbamoyl}amino)phenyl]propanamide
• 别名: N-[4-fluoro-3-({[(3-pyrrolidin-1-ylpropyl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.414748
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.6577961
• LogD (pH = 7.4): -0.22734791
• Log P: 1.6664366
• 摩尔折射率: 94.6262 cm^3
• 极化性: 34.605995 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.72
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7