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

• ChemBase编号: 847962
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CCN2OCCCC2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)CCN2CCCCO2)nn(c1=O)C
• InChI: InChI=1S/C18H31N5O3/c1-3-23-16(19-20(2)18(23)25)14-15-6-10-21(11-7-15)17(24)8-12-22-9-4-5-13-26-22/h15H,3-14H2,1-2H3
• InChIKey: MJBYDWPRFGZLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}methyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-4-yl}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): 0.29317406
• LogD (pH = 7.4): 0.29378918
• Log P: 0.29379705
• 摩尔折射率: 98.9018 cm^3
• 极化性: 38.23958 Å^3
• 极化表面积: 68.69 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: 0
• Log P: 0.97
• LOG S: -2.69
• 极化表面积: 72.6 Å^2
• 可自由旋转的化学键: 6