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

• ChemBase编号: 841546
• 分子式: C23H22ClN3O4
• 平均质量: 439.89148
• 单一同位素质量: 439.12988388
• SMILES: n1nc(ccc1c1cc2c(OC(C2)CNC(=O)C(Oc2cc(Cl)ccc2)C)cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1ccc2c(c1)CC(O2)CNC(=O)C(Oc1cccc(c1)Cl)C
• InChI: InChI=1S/C23H22ClN3O4/c1-14(30-18-5-3-4-17(24)12-18)23(28)25-13-19-11-16-10-15(6-8-21(16)31-19)20-7-9-22(29-2)27-26-20/h3-10,12,14,19H,11,13H2,1-2H3,(H,25,28)
• InChIKey: ZJVSUEWPXTXEIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.034055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8992126
• LogD (pH = 7.4): 3.899224
• Log P: 3.899225
• 摩尔折射率: 117.4027 cm^3
• 极化性: 46.35821 Å^3
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.99
• 极化表面积: 82.57 Å^2
• 可自由旋转的化学键: 6