1-(2-chloro-5-fluorophenyl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea

• ChemBase编号: 617304
• 分子式: C16H18ClFN4O2
• 平均质量: 352.7911232
• 单一同位素质量: 352.11023174
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)Nc1cc(ccc1Cl)F)C
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N(Cc1noc(n1)C1CCCC1)C)Cl
• InChI: InChI=1S/C16H18ClFN4O2/c1-22(16(23)19-13-8-11(18)6-7-12(13)17)9-14-20-15(24-21-14)10-4-2-3-5-10/h6-8,10H,2-5,9H2,1H3,(H,19,23)
• InChIKey: ZRRPGGDYNUOZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-5-fluorophenyl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(2-chloro-5-fluorophenyl)-3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylurea
• 别名: N'-(2-chloro-5-fluorophenyl)-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.774754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9954917
• LogD (pH = 7.4): 3.9954743
• Log P: 3.995492
• 摩尔折射率: 90.1936 cm^3
• 极化性: 32.98522 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.35
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4