3-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(oxan-4-yl)urea

• ChemBase编号: 763545
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NC2CCOCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NC1CCOCC1)c1nnc(o1)C
• InChI: InChI=1S/C16H20N4O4/c1-10-19-20-15(24-10)11-3-4-14(22-2)13(9-11)18-16(21)17-12-5-7-23-8-6-12/h3-4,9,12H,5-8H2,1-2H3,(H2,17,18,21)
• InChIKey: TZBSFXSACJQIJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.809251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.033875868
• LogD (pH = 7.4): 0.033860166
• Log P: 0.03387625
• 摩尔折射率: 99.901 cm^3
• 极化性: 33.401436 Å^3
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.04
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 4