3-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 546210
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c3OCCc3ccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C19H24N4O3/c1-3-23-17(20-21(2)19(23)25)14-7-5-10-22(12-14)18(24)15-8-4-6-13-9-11-26-16(13)15/h4,6,8,14H,3,5,7,9-12H2,1-2H3
• InChIKey: NXOVEVFRDTXHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)piperidin-3-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8501209
• LogD (pH = 7.4): 1.850121
• Log P: 1.850121
• 摩尔折射率: 97.9944 cm^3
• 极化性: 36.78272 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.72
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 3