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

• ChemBase编号: 447111
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1cc(c2ocnc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)c1cnco1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H21N5O3/c1-2-24(11-17-22-18(27-23-17)13-5-3-6-13)19(25)21-15-8-4-7-14(9-15)16-10-20-12-26-16/h4,7-10,12-13H,2-3,5-6,11H2,1H3,(H,21,25)
• InChIKey: HOEZTFZMDGAVTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.119025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7167313
• LogD (pH = 7.4): 2.7167368
• Log P: 2.7167377
• 摩尔折射率: 101.0431 cm^3
• 极化性: 38.237904 Å^3
• 极化表面积: 97.29 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: 1
• Log P: 1.79
• LOG S: -3.41
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6