3-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 668537
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(noc1C)CN(C(=O)Nc1c2c(ccc1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C16H20N4O2/c1-11-17-15(19-22-11)10-20(2)16(21)18-14-9-5-7-12-6-3-4-8-13(12)14/h5,7,9H,3-4,6,8,10H2,1-2H3,(H,18,21)
• InChIKey: KCHSUBHODHUNLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.489024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0983155
• LogD (pH = 7.4): 3.0983152
• Log P: 3.0983155
• 摩尔折射率: 86.0534 cm^3
• 极化性: 31.156271 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.41
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3