N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 346258
• 分子式: C25H23N5O2
• 平均质量: 425.48242
• 单一同位素质量: 425.185175
• SMILES: [nH]1c(nnc1CC(=O)NCC1Oc2c(c3ncccc3C)cccc2C1)c1ccccc1
• Canonical SMILES: O=C(Cc1nnc([nH]1)c1ccccc1)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C25H23N5O2/c1-16-7-6-12-26-23(16)20-11-5-10-18-13-19(32-24(18)20)15-27-22(31)14-21-28-25(30-29-21)17-8-3-2-4-9-17/h2-12,19H,13-15H2,1H3,(H,27,31)(H,28,29,30)
• InChIKey: IBUMDAMRCLZJRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.353348
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4043217
• LogD (pH = 7.4): 3.3832037
• Log P: 3.4236507
• 摩尔折射率: 133.0148 cm^3
• 极化性: 48.32302 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 2.71
• LOG S: -7.15
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6