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

• ChemBase编号: 347654
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)CC(CC)C)C
• Canonical SMILES: CCC(CC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(nn1)OC)C
• InChI: InChI=1S/C21H27N3O3/c1-5-13(2)10-19(25)22-12-16-11-15-8-14(3)9-17(21(15)27-16)18-6-7-20(26-4)24-23-18/h6-9,13,16H,5,10-12H2,1-4H3,(H,22,25)
• InChIKey: YNKXKFDJWFDUSF-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}-3-methylpentanamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylpentanamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylpentanamide

理论计算性质

JChem

• Acid pKa: 15.325538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5996242
• LogD (pH = 7.4): 3.599626
• Log P: 3.599626
• 摩尔折射率: 105.5606 cm^3
• 极化性: 41.511417 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.55
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5