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

• ChemBase编号: 338034
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(c3nnc(cc3)OC)cc(cc1CC(O2)CNC(=O)C1CC1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)C1CC1
• InChI: InChI=1S/C19H21N3O3/c1-11-7-13-9-14(10-20-19(23)12-3-4-12)25-18(13)15(8-11)16-5-6-17(24-2)22-21-16/h5-8,12,14H,3-4,9-10H2,1-2H3,(H,20,23)
• InChIKey: ZIMQLEBLVADBCZ-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}cyclopropanecarboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.063094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5027282
• LogD (pH = 7.4): 2.5027301
• Log P: 2.5027301
• 摩尔折射率: 94.5823 cm^3
• 极化性: 37.097374 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: 2.07
• LOG S: -4.44
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4