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

• ChemBase编号: 826491
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(onc1CC)c1cc(NC(=O)NCC2ON=C(C2)CC)ccc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1cccc(c1)c1onc(n1)CC
• InChI: InChI=1S/C17H21N5O3/c1-3-12-9-14(24-21-12)10-18-17(23)19-13-7-5-6-11(8-13)16-20-15(4-2)22-25-16/h5-8,14H,3-4,9-10H2,1-2H3,(H2,18,19,23)
• InChIKey: YHLBJKJNQXNHSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5040236
• LogD (pH = 7.4): 3.5149343
• Log P: 3.515076
• 摩尔折射率: 104.4306 cm^3
• 极化性: 35.26861 Å^3
• 极化表面积: 101.64 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: 6
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.31
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 6