1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-3-(oxolan-2-ylmethyl)urea

• ChemBase编号: 723282
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1c(oc(n1)CC)c1cc(NC(=O)NCC2OCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1CCCO1)c1nnc(o1)CC
• InChI: InChI=1S/C17H22N4O4/c1-3-15-20-21-16(25-15)11-6-7-14(23-2)13(9-11)19-17(22)18-10-12-5-4-8-24-12/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,18,19,22)
• InChIKey: YLYYSWXKTUYTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-3-(oxolan-2-ylmethyl)urea
• IUPAC传统名: 1-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-3-(oxolan-2-ylmethyl)urea
• 别名: N-[5-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-methoxyphenyl]-N'-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.815619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1918147
• LogD (pH = 7.4): 1.1917992
• Log P: 1.191815
• 摩尔折射率: 104.3071 cm^3
• 极化性: 35.23287 Å^3
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 6