3-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]urea

• ChemBase编号: 704682
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: n1c(onc1C1CC1)C(NC(=O)Nc1cc(c2nnc(o2)C)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1onc(n1)C1CC1)C)c1nnc(o1)C
• InChI: InChI=1S/C18H20N6O4/c1-9(16-21-15(24-28-16)11-4-5-11)19-18(25)20-13-8-12(6-7-14(13)26-3)17-23-22-10(2)27-17/h6-9,11H,4-5H2,1-3H3,(H2,19,20,25)
• InChIKey: IYJFSAOCUJGHIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7751465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7144858
• LogD (pH = 7.4): 1.7144686
• Log P: 1.7144862
• 摩尔折射率: 112.4987 cm^3
• 极化性: 37.387135 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: -0.03
• LOG S: -3.29
• 极化表面积: 128.2 Å^2
• 可自由旋转的化学键: 6