2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 333089
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(nc(nc1C)C)CC(=O)NCC1Oc2c(c3ccncc3)cccc2C1
• Canonical SMILES: O=C(Cn1nc(nc1C)C)NCC1Cc2c(O1)c(ccc2)c1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-13-23-14(2)25(24-13)12-19(26)22-11-17-10-16-4-3-5-18(20(16)27-17)15-6-8-21-9-7-15/h3-9,17H,10-12H2,1-2H3,(H,22,26)
• InChIKey: QRHRBLYRGVCPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1H-1,2,4-triazol-1-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2,4-triazol-1-yl)-N-{[7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-{[7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.07

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.824817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4218118
• LogD (pH = 7.4): 1.4747148
• Log P: 1.4754412
• 摩尔折射率: 112.5154 cm^3
• 极化性: 39.77985 Å^3
• 极化表面积: 81.93 Å^2