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

• ChemBase编号: 485414
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(noc1CCNC(=O)C(c1cc(ccc1)C)N(C)C)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C17H24N4O3/c1-12-6-5-7-13(10-12)16(21(2)3)17(22)18-9-8-15-19-14(11-23-4)20-24-15/h5-7,10,16H,8-9,11H2,1-4H3,(H,18,22)
• InChIKey: FKQHNGAVXZFFEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.87042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12588795
• LogD (pH = 7.4): 1.451788
• Log P: 1.7334268
• 摩尔折射率: 92.5236 cm^3
• 极化性: 34.967987 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.62
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8