4-ethyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 699793
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)Cn1nc(n(c1=O)CC)CC1CCNCC1
• InChI: InChI=1S/C15H24N6O3/c1-3-20-13(8-11-4-6-16-7-5-11)18-21(15(20)22)9-14-17-12(10-23-2)19-24-14/h11,16H,3-10H2,1-2H3
• InChIKey: SLGGTBWFGLFEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1944425
• LogD (pH = 7.4): -1.6531023
• Log P: 1.1606982
• 摩尔折射率: 88.3478 cm^3
• 极化性: 33.310917 Å^3
• 极化表面积: 96.09 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: 7
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.42
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 7