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

• ChemBase编号: 571327
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2cc3c(OCC3)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C19H24N4O3/c1-3-23-17(20-21(2)19(23)25)13-6-9-22(10-7-13)18(24)15-4-5-16-14(12-15)8-11-26-16/h4-5,12-13H,3,6-11H2,1-2H3
• InChIKey: UOTWBQHYWWVDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1-benzofuran-5-carbonyl)piperidin-4-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-5-carbonyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)piperidin-4-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): 1.6942133
• LogD (pH = 7.4): 1.6942135
• Log P: 1.6942135
• 摩尔折射率: 98.1484 cm^3
• 极化性: 36.78012 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: -0.25
• LOG S: -2.9
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 3