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

• ChemBase编号: 357253
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)CC1CCCCC1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)CC1CCCCC1
• InChI: InChI=1S/C23H29N3O3/c1-15-10-17-13-18(14-24-21(27)12-16-6-4-3-5-7-16)29-23(17)19(11-15)20-8-9-22(28-2)26-25-20/h8-11,16,18H,3-7,12-14H2,1-2H3,(H,24,27)
• InChIKey: MFSZMSAICCJQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-cyclohexyl-N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-cyclohexyl-N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.343946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0250354
• LogD (pH = 7.4): 4.025038
• Log P: 4.025038
• 摩尔折射率: 112.9604 cm^3
• 极化性: 44.46643 Å^3
• 极化表面积: 73.34 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: 1
• Log P: 4.37
• LOG S: -6.29
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5