3-(dimethylamino)-N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}benzamide

• ChemBase编号: 467233
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1c(onc1CCNC(=O)c1cc(N(C)C)ccc1)CO
• Canonical SMILES: OCc1onc(n1)CCNC(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C14H18N4O3/c1-18(2)11-5-3-4-10(8-11)14(20)15-7-6-12-16-13(9-19)21-17-12/h3-5,8,19H,6-7,9H2,1-2H3,(H,15,20)
• InChIKey: BPQJNNCDXODREO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.817418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7943444
• LogD (pH = 7.4): 0.8017612
• Log P: 0.8018583
• 摩尔折射率: 80.0434 cm^3
• 极化性: 28.893864 Å^3
• 极化表面积: 91.49 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: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.75
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6