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

• ChemBase编号: 545233
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(oc(n1)CC)c1cc(NC(=O)NCC2=CCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1=CCCCC1)c1nnc(o1)CC
• InChI: InChI=1S/C19H24N4O3/c1-3-17-22-23-18(26-17)14-9-10-16(25-2)15(11-14)21-19(24)20-12-13-7-5-4-6-8-13/h7,9-11H,3-6,8,12H2,1-2H3,(H2,20,21,24)
• InChIKey: GXRKFWJPDSMKMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.33
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.559883
• LogD (pH = 7.4): 2.5598674
• Log P: 2.5598836
• 摩尔折射率: 112.5704 cm^3
• 极化性: 37.940586 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.805591
• 质子受体: 4