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

• ChemBase编号: 345869
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(onc1CN(C(=O)Nc1c(OC(C)C)cccc1)C)C1CC1
• Canonical SMILES: CC(Oc1ccccc1NC(=O)N(Cc1noc(n1)C1CC1)C)C
• InChI: InChI=1S/C17H22N4O3/c1-11(2)23-14-7-5-4-6-13(14)18-17(22)21(3)10-15-19-16(24-20-15)12-8-9-12/h4-7,11-12H,8-10H2,1-3H3,(H,18,22)
• InChIKey: OQRIYTKBLLTSPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.853807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.008049
• LogD (pH = 7.4): 3.0080345
• Log P: 3.0080492
• 摩尔折射率: 91.601 cm^3
• 极化性: 33.847313 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.43
• LOG S: -2.83
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6