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

• ChemBase编号: 745037
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CCN2OCCC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C16H27N5O3/c1-3-21-15(17-18(2)16(21)23)13-6-4-8-19(12-13)14(22)7-10-20-9-5-11-24-20/h13H,3-12H2,1-2H3
• InChIKey: HZADLMPKXBEKRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.25642544
• LogD (pH = 7.4): -0.25626174
• Log P: -0.25625965
• 摩尔折射率: 89.5281 cm^3
• 极化性: 34.574802 Å^3
• 极化表面积: 68.69 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: 5
• 质子供体: 0
• Log P: -1.97
• LOG S: -1.29
• 极化表面积: 72.6 Å^2
• 可自由旋转的化学键: 5