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

• ChemBase编号: 786068
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(oc(n1)C)c1ccc(NC(=O)NCCCOC2CCCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nnc(o1)C)NCCCOC1CCCCC1
• InChI: InChI=1S/C19H26N4O3/c1-14-22-23-18(26-14)15-8-10-16(11-9-15)21-19(24)20-12-5-13-25-17-6-3-2-4-7-17/h8-11,17H,2-7,12-13H2,1H3,(H2,20,21,24)
• InChIKey: GBZSKHLUZYAHKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.897574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.042616
• LogD (pH = 7.4): 2.042615
• Log P: 2.0426161
• 摩尔折射率: 111.8854 cm^3
• 极化性: 38.200737 Å^3
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.67
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7