N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[(prop-2-en-1-yl)amino]benzamide

• ChemBase编号: 317347
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(onc1CC(C)C)CN(C(=O)c1c(NCC=C)cccc1)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)N(Cc1onc(n1)CC(C)C)C
• InChI: InChI=1S/C18H24N4O2/c1-5-10-19-15-9-7-6-8-14(15)18(23)22(4)12-17-20-16(21-24-17)11-13(2)3/h5-9,13,19H,1,10-12H2,2-4H3
• InChIKey: RIMYGKIKIJYNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[(prop-2-en-1-yl)amino]benzamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(prop-2-en-1-ylamino)benzamide
• 别名: 2-(allylamino)-N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 17.926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7607718
• LogD (pH = 7.4): 3.7613032
• Log P: 3.7613099
• 摩尔折射率: 97.2429 cm^3
• 极化性: 35.261055 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.9
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8