3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[4-(oxan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 652391
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: c1(nonc1C)OCCNC(=O)Nc1ccc(OCC2OCCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC1CCCCO1)NCCOc1nonc1C
• InChI: InChI=1S/C18H24N4O5/c1-13-17(22-27-21-13)25-11-9-19-18(23)20-14-5-7-15(8-6-14)26-12-16-4-2-3-10-24-16/h5-8,16H,2-4,9-12H2,1H3,(H2,19,20,23)
• InChIKey: KJHWZJAEWDDLHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[4-(oxan-2-ylmethoxy)phenyl]urea
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-N'-[4-(tetrahydro-2H-pyran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.191359
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7652957
• LogD (pH = 7.4): 1.7652956
• Log P: 1.7652957
• 摩尔折射率: 99.6411 cm^3
• 极化性: 37.132103 Å^3
• 极化表面积: 107.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.25
• 极化表面积: 107.74 Å^2
• 可自由旋转的化学键: 8