1-(5-chloro-2-methoxyphenyl)-3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylurea

• ChemBase编号: 489921
• 分子式: C17H21ClN4O3
• 平均质量: 364.82664
• 单一同位素质量: 364.13021823
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc(ccc1OC)Cl)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(Cl)ccc1OC)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H21ClN4O3/c1-3-22(10-15-20-16(25-21-15)11-5-4-6-11)17(23)19-13-9-12(18)7-8-14(13)24-2/h7-9,11H,3-6,10H2,1-2H3,(H,19,23)
• InChIKey: YFVJYGBIPBRZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylurea
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylurea
• 别名: N'-(5-chloro-2-methoxyphenyl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethylurea

理论计算性质

JChem

• Acid pKa: 11.6712675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5819817
• LogD (pH = 7.4): 3.5819595
• Log P: 3.5819821
• 摩尔折射率: 96.588 cm^3
• 极化性: 35.76204 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: 3.15
• LOG S: -4.55
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6