1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 687609
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H22N4O4/c1-12-15-5-4-14(25-3)10-16(15)26-18(12)19(24)23-8-6-22(7-9-23)11-17-20-13(2)27-21-17/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: HRTIOARIFWSKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7175164
• LogD (pH = 7.4): 1.7285255
• Log P: 1.7286676
• 摩尔折射率: 100.383 cm^3
• 极化性: 38.32362 Å^3
• 极化表面积: 84.84 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: 7
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.56
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 4