N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 451565
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(c3nnc(cc3)OC)cccc2CC(O1)CNC(=O)Cn1nc(cc1)C
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C20H21N5O3/c1-13-8-9-25(24-13)12-18(26)21-11-15-10-14-4-3-5-16(20(14)28-15)17-6-7-19(27-2)23-22-17/h3-9,15H,10-12H2,1-2H3,(H,21,26)
• InChIKey: VXNLENLGUKZYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.595233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4424298
• LogD (pH = 7.4): 1.4433063
• Log P: 1.4433175
• 摩尔折射率: 115.1357 cm^3
• 极化性: 40.546753 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 1.94
• LOG S: -4.85
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5