1-[3-(cyclopentyloxy)phenyl]-3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

• ChemBase编号: 787432
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1c(onc1CCNC(=O)Nc1cc(OC2CCCC2)ccc1)C1OCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)OC1CCCC1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C20H26N4O4/c25-20(21-11-10-18-23-19(28-24-18)17-9-4-12-26-17)22-14-5-3-8-16(13-14)27-15-6-1-2-7-15/h3,5,8,13,15,17H,1-2,4,6-7,9-12H2,(H2,21,22,25)
• InChIKey: KSKSSOFJVMRCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(cyclopentyloxy)phenyl]-3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• IUPAC传统名: 1-[3-(cyclopentyloxy)phenyl]-3-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea
• 别名: N-[3-(cyclopentyloxy)phenyl]-N'-{2-[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.156453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0842447
• LogD (pH = 7.4): 3.084244
• Log P: 3.0842447
• 摩尔折射率: 104.99 cm^3
• 极化性: 39.426918 Å^3
• 极化表面积: 98.51 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: 6
• 质子供体: 2
• Log P: 2.36
• LOG S: -4.03
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 7