N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 441355
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(C(=O)NCC2Oc3c(c4nnc(cc4)OC)cccc3C2)c(nco1)C
• Canonical SMILES: COc1ccc(nn1)c1cccc2c1OC(C2)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C19H18N4O4/c1-11-17(26-10-21-11)19(24)20-9-13-8-12-4-3-5-14(18(12)27-13)15-6-7-16(25-2)23-22-15/h3-7,10,13H,8-9H2,1-2H3,(H,20,24)
• InChIKey: WPAFXEANEVWXDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{[7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{[7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.060886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0569475
• LogD (pH = 7.4): 1.0569412
• Log P: 1.0569496
• 摩尔折射率: 97.9908 cm^3
• 极化性: 37.692974 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: 1.31
• LOG S: -4.46
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 4