3-({[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl}amino)-4-fluorobenzamide

• ChemBase编号: 601458
• 分子式: C17H20FN5O3
• 平均质量: 361.3708032
• 单一同位素质量: 361.15501775
• SMILES: n1c(onc1CCNC(=O)Nc1cc(C(=O)N)ccc1F)C1CCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1F)C(=O)N)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H20FN5O3/c18-12-6-5-11(15(19)24)9-13(12)21-17(25)20-8-7-14-22-16(26-23-14)10-3-1-2-4-10/h5-6,9-10H,1-4,7-8H2,(H2,19,24)(H2,20,21,25)
• InChIKey: ALKLYAZYIGFJNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.392854
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1641688
• LogD (pH = 7.4): 2.1641273
• Log P: 2.16417
• 摩尔折射率: 94.2699 cm^3
• 极化性: 33.95736 Å^3
• 极化表面积: 123.14 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: 5
• 质子供体: 3
• Log P: 1.42
• LOG S: -3.05
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 6