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

• ChemBase编号: 567847
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(Nc1c2c(ccc1)CCCC2)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Nc1cccc2c1CCCC2)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H24N4O2/c1-3-16-20-21-17(24-16)12-22(4-2)18(23)19-15-11-7-9-13-8-5-6-10-14(13)15/h7,9,11H,3-6,8,10,12H2,1-2H3,(H,19,23)
• InChIKey: JZNMISIACMWELV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.463171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7365048
• LogD (pH = 7.4): 2.7365046
• Log P: 2.7365048
• 摩尔折射率: 95.5547 cm^3
• 极化性: 34.827633 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.52
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5