N-(3-{[butyl(pyridin-3-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide

• ChemBase编号: 620214
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)N(Cc1cnccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Nc1cc(ccc1F)NC(=O)CC)Cc1cccnc1
• InChI: InChI=1S/C20H25FN4O2/c1-3-5-11-25(14-15-7-6-10-22-13-15)20(27)24-18-12-16(8-9-17(18)21)23-19(26)4-2/h6-10,12-13H,3-5,11,14H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: MJBAALDAVQLTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[butyl(pyridin-3-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide
• IUPAC传统名: N-(3-{[butyl(pyridin-3-ylmethyl)carbamoyl]amino}-4-fluorophenyl)propanamide
• 别名: N-[3-({[butyl(pyridin-3-ylmethyl)amino]carbonyl}amino)-4-fluorophenyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.291114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1641803
• LogD (pH = 7.4): 3.2353487
• Log P: 3.2364106
• 摩尔折射率: 105.4267 cm^3
• 极化性: 38.79858 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.25
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8