N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 333599
• 分子式: C25H22N4O2
• 平均质量: 410.46778
• 单一同位素质量: 410.17427596
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C25H22N4O2/c1-17-6-4-11-26-23(17)22-10-3-7-18-15-21(31-24(18)22)16-27-25(30)19-8-2-9-20(14-19)29-13-5-12-28-29/h2-14,21H,15-16H2,1H3,(H,27,30)
• InChIKey: XBCHROXHXQUHKD-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}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyrazol-1-yl)benzamide
• 别名: N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.138228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.187448
• LogD (pH = 7.4): 4.2056727
• Log P: 4.2059107
• 摩尔折射率: 119.5753 cm^3
• 极化性: 47.150646 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -7.14
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5