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

• ChemBase编号: 332528
• 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)C1(C)CCCCC1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C23H29N3O3/c1-15-11-16-13-17(14-24-22(27)23(2)9-5-4-6-10-23)29-21(16)18(12-15)19-7-8-20(28-3)26-25-19/h7-8,11-12,17H,4-6,9-10,13-14H2,1-3H3,(H,24,27)
• InChIKey: WLQOMQCAWUXNLR-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}-1-methylcyclohexane-1-carboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclohexane-1-carboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.242117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.392448
• LogD (pH = 7.4): 4.3924503
• Log P: 4.3924503
• 摩尔折射率: 112.8863 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.41
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4