1-(2,5-dimethoxyphenyl)-3-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase编号: 842217
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)N(Cc1nnc(o1)C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(Cc1nnc(o1)C)C)OC
• InChI: InChI=1S/C14H18N4O4/c1-9-16-17-13(22-9)8-18(2)14(19)15-11-7-10(20-3)5-6-12(11)21-4/h5-7H,8H2,1-4H3,(H,15,19)
• InChIKey: RJVSQDFNCGEUFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.632131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08843607
• LogD (pH = 7.4): -0.08845991
• Log P: -0.088435724
• 摩尔折射率: 81.6234 cm^3
• 极化性: 29.789366 Å^3
• 极化表面积: 89.72 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.32
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5