N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 356735
• 分子式: C21H24N4O5
• 平均质量: 412.43906
• 单一同位素质量: 412.17466989
• SMILES: n1c(oc(c1CNC(=O)c1noc(c1)CCC)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)COC
• InChI: InChI=1S/C21H24N4O5/c1-4-6-16-10-17(25-30-16)20(27)22-11-18-13(2)29-21(24-18)14-7-5-8-15(9-14)23-19(26)12-28-3/h5,7-10H,4,6,11-12H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: GLLKTQYGKHUDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.078404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0003626
• LogD (pH = 7.4): 2.0003588
• Log P: 2.0003672
• 摩尔折射率: 121.7453 cm^3
• 极化性: 41.53555 Å^3
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.78
• LOG S: -5.63
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 6