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

• ChemBase编号: 454529
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1nc(ccc1c1cc2c(OC(C2)CNC(=O)C2(C)CCCCC2)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C22H27N3O3/c1-22(10-4-3-5-11-22)21(26)23-14-17-13-16-12-15(6-8-19(16)28-17)18-7-9-20(27-2)25-24-18/h6-9,12,17H,3-5,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: IYRAECDSSQPAQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.211379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.879016
• LogD (pH = 7.4): 3.8790288
• Log P: 3.879029
• 摩尔折射率: 107.8451 cm^3
• 极化性: 42.695557 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: 3.77
• LOG S: -5.59
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4