N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 342871
• 分子式: C25H23N5O3
• 平均质量: 441.48182
• 单一同位素质量: 441.18008962
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)c1cc(n2nccc2)ccc1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H23N5O3/c1-16-11-18-14-20(33-24(18)21(12-16)22-7-8-23(32-2)29-28-22)15-26-25(31)17-5-3-6-19(13-17)30-10-4-9-27-30/h3-13,20H,14-15H2,1-2H3,(H,26,31)
• InChIKey: OKPKSMVRDWHNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(pyrazol-1-yl)benzamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6628678
• LogD (pH = 7.4): 3.662926
• Log P: 3.662927
• 摩尔折射率: 126.2153 cm^3
• 极化性: 48.759262 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: 4.03
• LOG S: -6.85
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 5