3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-(2-methyl-1-benzofuran-7-yl)urea

• ChemBase编号: 644428
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C(=O)(Nc1c2oc(cc2ccc1)C)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1cccc2c1oc(c2)C)C
• InChI: InChI=1S/C16H18N4O3/c1-4-13-18-19-14(23-13)9-20(3)16(21)17-12-7-5-6-11-8-10(2)22-15(11)12/h5-8H,4,9H2,1-3H3,(H,17,21)
• InChIKey: JVHLJVHUWMGTLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-(2-methyl-1-benzofuran-7-yl)urea
• IUPAC传统名: 3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-1-(2-methyl-1-benzofuran-7-yl)urea
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-N'-(2-methyl-1-benzofuran-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.452984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2861269
• LogD (pH = 7.4): 1.2860909
• Log P: 1.2861273
• 摩尔折射率: 87.3147 cm^3
• 极化性: 32.649967 Å^3
• 极化表面积: 84.4 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4