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

• ChemBase编号: 352360
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc(no1)CC)c1c(NC(=O)N(CCCC2OCCC2)C)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C19H26N4O3/c1-3-17-21-18(26-22-17)15-10-4-5-11-16(15)20-19(24)23(2)12-6-8-14-9-7-13-25-14/h4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: QVHUWKMQMKLQML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.017322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4020605
• LogD (pH = 7.4): 3.4020507
• Log P: 3.4020607
• 摩尔折射率: 112.1248 cm^3
• 极化性: 38.204506 Å^3
• 极化表面积: 80.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.5
• 极化表面积: 80.49 Å^2