3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(4-methylmorpholin-2-yl)ethyl]benzamide

• ChemBase编号: 510996
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1C)c1cc(C(=O)NCCC2OCCN(C2)C)ccc1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C17H22N4O3/c1-12-19-16(20-24-12)13-4-3-5-14(10-13)17(22)18-7-6-15-11-21(2)8-9-23-15/h3-5,10,15H,6-9,11H2,1-2H3,(H,18,22)
• InChIKey: JFHJFLLADIODDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.705262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48345408
• LogD (pH = 7.4): 1.0030367
• Log P: 1.2122805
• 摩尔折射率: 102.1302 cm^3
• 极化性: 34.70773 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.52
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5