2-(dimethylamino)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 530526
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(onc1CNC(=O)C(c1cc(ccc1)C)N(C)C)c1occc1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C18H20N4O3/c1-12-6-4-7-13(10-12)16(22(2)3)17(23)19-11-15-20-18(25-21-15)14-8-5-9-24-14/h4-10,16H,11H2,1-3H3,(H,19,23)
• InChIKey: MAILCZLJBVSGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.458916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81238025
• LogD (pH = 7.4): 2.389766
• Log P: 2.6711519
• 摩尔折射率: 104.4226 cm^3
• 极化性: 35.90655 Å^3
• 极化表面积: 84.4 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: 2.31
• LOG S: -3.65
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 6