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

• ChemBase编号: 473244
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(nnc(o1)CC)CN(C(=O)Nc1ccc(cc1)C(CC)C)CC
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1ccc(cc1)C(CC)C)CC
• InChI: InChI=1S/C18H26N4O2/c1-5-13(4)14-8-10-15(11-9-14)19-18(23)22(7-3)12-17-21-20-16(6-2)24-17/h8-11,13H,5-7,12H2,1-4H3,(H,19,23)
• InChIKey: MXFFBNSCNCJIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(butan-2-yl)phenyl]-3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• IUPAC传统名: 3-ethyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1-[4-(sec-butyl)phenyl]urea
• 别名: N'-(4-sec-butylphenyl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.664568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9738283
• LogD (pH = 7.4): 2.9738283
• Log P: 2.9738283
• 摩尔折射率: 96.8643 cm^3
• 极化性: 35.625328 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.69
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7