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

• ChemBase编号: 663292
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C19H22N4O3/c1-12-4-5-15-13(2)18(25-16(15)10-12)19(24)23-8-6-22(7-9-23)11-17-20-14(3)26-21-17/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: TZSGCRPFBBXVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[(3,6-dimethyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4134574
• LogD (pH = 7.4): 2.4244173
• Log P: 2.4245586
• 摩尔折射率: 98.961 cm^3
• 极化性: 37.55104 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.97
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 3