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

• ChemBase编号: 718177
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NC(C2=CCCCC2)C)c(cc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)c1nnc(o1)C)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H24N4O2/c1-12-9-10-16(18-23-22-14(3)25-18)11-17(12)21-19(24)20-13(2)15-7-5-4-6-8-15/h7,9-11,13H,4-6,8H2,1-3H3,(H2,20,21,24)
• InChIKey: ZTHRKAATBNQUDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.358464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.947015
• LogD (pH = 7.4): 2.9470148
• Log P: 2.9470153
• 摩尔折射率: 110.9403 cm^3
• 极化性: 37.17725 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.32
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 4