N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide

• ChemBase编号: 354000
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)C1=CCCCC1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)C1=CCCCC1
• InChI: InChI=1S/C22H25N3O3/c1-14-10-16-12-17(13-23-22(26)15-6-4-3-5-7-15)28-21(16)18(11-14)19-8-9-20(27-2)25-24-19/h6,8-11,17H,3-5,7,12-13H2,1-2H3,(H,23,26)
• InChIKey: BWHMSOZNMNLMES-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}cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclohex-1-ene-1-carboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.21156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6868207
• LogD (pH = 7.4): 3.6868238
• Log P: 3.6868238
• 摩尔折射率: 109.2612 cm^3
• 极化性: 42.38345 Å^3
• 极化表面积: 73.34 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: 3.61
• LOG S: -5.96
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4