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

• ChemBase编号: 435447
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: n1c(onc1CCNC(=O)Nc1ccc(c2nnc(o2)C)cc1)C1OCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc(o1)C)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H20N6O4/c1-11-22-23-16(27-11)12-4-6-13(7-5-12)20-18(25)19-9-8-15-21-17(28-24-15)14-3-2-10-26-14/h4-7,14H,2-3,8-10H2,1H3,(H2,19,20,25)
• InChIKey: CJEYATXOXUWINB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.895671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.181873
• LogD (pH = 7.4): 1.1818719
• Log P: 1.1818732
• 摩尔折射率: 112.5815 cm^3
• 极化性: 37.475876 Å^3
• 极化表面积: 128.2 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: 8
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.83
• 极化表面积: 128.2 Å^2
• 可自由旋转的化学键: 6