1-(4-chloro-2-methoxy-5-methylphenyl)-3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-3-methylurea

• ChemBase编号: 702460
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1c(onc1CCN(C(=O)Nc1c(cc(c(c1)C)Cl)OC)C)C1CC1
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)N(CCc1noc(n1)C1CC1)C)C
• InChI: InChI=1S/C17H21ClN4O3/c1-10-8-13(14(24-3)9-12(10)18)19-17(23)22(2)7-6-15-20-16(25-21-15)11-4-5-11/h8-9,11H,4-7H2,1-3H3,(H,19,23)
• InChIKey: MSCGZOBSUODQOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.879647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5025458
• LogD (pH = 7.4): 3.502532
• Log P: 3.502546
• 摩尔折射率: 96.979 cm^3
• 极化性: 35.693905 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: 2.31
• LOG S: -3.83
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6