5-({[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide

• ChemBase编号: 832613
• 分子式: C16H18FN5O3
• 平均质量: 347.3442232
• 单一同位素质量: 347.13936768
• SMILES: n1c(noc1CCNC(=O)Nc1cc(C(=O)NC)c(cc1)F)C1CC1
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C16H18FN5O3/c1-18-15(23)11-8-10(4-5-12(11)17)20-16(24)19-7-6-13-21-14(22-25-13)9-2-3-9/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,23)(H2,19,20,24)
• InChIKey: JKBPYPKBYORERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• IUPAC传统名: 5-({[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• 别名: 5-[({[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]amino}carbonyl)amino]-2-fluoro-N-methylbenzamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.754138
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5592784
• LogD (pH = 7.4): 1.5592767
• Log P: 1.5592785
• 摩尔折射率: 89.9646 cm^3
• 极化性: 32.138706 Å^3
• 极化表面积: 109.15 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3
• Log P: -0.04
• LOG S: -3.01
• 极化表面积: 109.15 Å^2