3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1-(quinolin-8-yl)urea

• ChemBase编号: 363458
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Nc1c2ncccc2ccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc2c1nccc2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H21N5O2/c1-2-24(12-16-22-18(26-23-16)14-7-3-8-14)19(25)21-15-10-4-6-13-9-5-11-20-17(13)15/h4-6,9-11,14H,2-3,7-8,12H2,1H3,(H,21,25)
• InChIKey: ZHCKVIWDOMDLLW-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-(quinolin-8-yl)urea
• IUPAC传统名: 3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1-(quinolin-8-yl)urea
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-N'-quinolin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.737879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3649485
• LogD (pH = 7.4): 3.3680348
• Log P: 3.368094
• 摩尔折射率: 99.2413 cm^3
• 极化性: 37.90101 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.44
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5