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

• ChemBase编号: 408236
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N(Cc2oc(cc2)C)CC)c(cc1)OC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1OC)c1nnc(o1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C19H22N4O4/c1-5-23(11-15-8-6-12(2)26-15)19(24)20-16-10-14(7-9-17(16)25-4)18-22-21-13(3)27-18/h6-10H,5,11H2,1-4H3,(H,20,24)
• InChIKey: KDHSZPCLAXMELS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6374547
• LogD (pH = 7.4): 1.6374338
• Log P: 1.6374552
• 摩尔折射率: 113.224 cm^3
• 极化性: 37.9542 Å^3
• 极化表面积: 93.63 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: 1
• Log P: 1.73
• LOG S: -3.38
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 6