N,N-diethyl-2-{4-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 662363
• 分子式: C15H23N7O3
• 平均质量: 349.38822
• 单一同位素质量: 349.18623763
• SMILES: c1(c2nc(no2)CN2CCOCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)c1onc(n1)CN1CCOCC1)CC
• InChI: InChI=1S/C15H23N7O3/c1-3-21(4-2)14(23)11-22-9-12(17-19-22)15-16-13(18-25-15)10-20-5-7-24-8-6-20/h9H,3-8,10-11H2,1-2H3
• InChIKey: BBAAENOWTPXCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-{4-[3-(4-morpholinylmethyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}acetamide

理论计算性质

JChem

• Log P: 0.0842408
• 摩尔折射率: 112.9894 cm^3
• 极化性: 34.721603 Å^3
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.036112472
• LogD (pH = 7.4): 0.08360051

Provided by Chembridge

• Log P: -0.48
• LOG S: -2.65
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 0