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

• ChemBase编号: 680774
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(onc1CCN(C(=O)Nc1c2oc(cc2ccc1)C)C)C1CC1
• Canonical SMILES: O=C(N(CCc1noc(n1)C1CC1)C)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C18H20N4O3/c1-11-10-13-4-3-5-14(16(13)24-11)19-18(23)22(2)9-8-15-20-17(25-21-15)12-6-7-12/h3-5,10,12H,6-9H2,1-2H3,(H,19,23)
• InChIKey: BZPSLOIZZJXNAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.485599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0664256
• LogD (pH = 7.4): 3.0663917
• Log P: 3.066426
• 摩尔折射率: 94.6606 cm^3
• 极化性: 35.602364 Å^3
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.16
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5