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

• ChemBase编号: 327900
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(noc(c1)C)C(=O)NCC1Oc2c(c3nnc(cc3)OC)cc(cc2C1)C
• Canonical SMILES: COc1ccc(nn1)c1cc(C)cc2c1OC(C2)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C20H20N4O4/c1-11-6-13-9-14(10-21-20(25)17-8-12(2)28-24-17)27-19(13)15(7-11)16-4-5-18(26-3)23-22-16/h4-8,14H,9-10H2,1-3H3,(H,21,25)
• InChIKey: YSWWSIHQEIRLFC-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}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.400795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5270634
• LogD (pH = 7.4): 2.5270615
• Log P: 2.5270653
• 摩尔折射率: 104.0733 cm^3
• 极化性: 39.456585 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.46
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 4