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

• ChemBase编号: 721731
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1c(onc1C)CN(C(=O)Nc1cc(NC(=O)CN(C)C)c(cc1)C)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)NC(=O)CN(C)C)C)Cc1onc(n1)C
• InChI: InChI=1S/C18H26N6O3/c1-6-24(11-17-19-13(3)22-27-17)18(26)20-14-8-7-12(2)15(9-14)21-16(25)10-23(4)5/h7-9H,6,10-11H2,1-5H3,(H,20,26)(H,21,25)
• InChIKey: UXNVJNJIGQIHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[5-({ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)-2-methylphenyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[5-({ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}amino)-2-methylphenyl]acetamide
• 别名: N~1~-{5-[({ethyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}carbonyl)amino]-2-methylphenyl}-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 13.107817
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12944458
• LogD (pH = 7.4): 1.5997125
• Log P: 1.7987247
• 摩尔折射率: 106.653 cm^3
• 极化性: 38.395237 Å^3
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.25
• 极化表面积: 103.6 Å^2
• 可自由旋转的化学键: 7