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

• ChemBase编号: 362258
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2c3OCCc3ccc2)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cccc3c2OCC3)nn(c1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-3-24-17(21-22(2)20(24)26)13-14-7-10-23(11-8-14)19(25)16-6-4-5-15-9-12-27-18(15)16/h4-6,14H,3,7-13H2,1-2H3
• InChIKey: HDVRNFIKDSENER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1-benzofuran-7-carbonyl)piperidin-4-yl]methyl}-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-4-yl]methyl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)piperidin-4-yl]methyl}-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): 1.8828149
• LogD (pH = 7.4): 1.882815
• Log P: 1.882815
• 摩尔折射率: 102.7235 cm^3
• 极化性: 38.61717 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.35
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4