1-(3-chloro-4-propoxyphenyl)-3-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]urea

• ChemBase编号: 740823
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1c(onc1CCNC(=O)Nc1cc(c(cc1)OCCC)Cl)C1CC1
• Canonical SMILES: CCCOc1ccc(cc1Cl)NC(=O)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H21ClN4O3/c1-2-9-24-14-6-5-12(10-13(14)18)20-17(23)19-8-7-15-21-16(25-22-15)11-3-4-11/h5-6,10-11H,2-4,7-9H2,1H3,(H2,19,20,23)
• InChIKey: BMVKPOBECGXYBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.858212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6101453
• LogD (pH = 7.4): 3.610145
• Log P: 3.6101453
• 摩尔折射率: 96.3137 cm^3
• 极化性: 35.786476 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.13
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 8