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

• ChemBase编号: 385214
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: C1(C(C1C(=O)NCc1nc(oc1C)c1cc(NC(=O)COC)ccc1)(C)C)(C)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)C1C(C1(C)C)(C)C)C
• InChI: InChI=1S/C22H29N3O4/c1-13-16(11-23-19(27)18-21(2,3)22(18,4)5)25-20(29-13)14-8-7-9-15(10-14)24-17(26)12-28-6/h7-10,18H,11-12H2,1-6H3,(H,23,27)(H,24,26)
• InChIKey: OIBQLJNLDOBIEC-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)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.702043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1830685
• LogD (pH = 7.4): 2.1830711
• Log P: 2.1830733
• 摩尔折射率: 121.1767 cm^3
• 极化性: 42.821823 Å^3
• 极化表面积: 93.46 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: 2
• Log P: 2.73
• LOG S: -4.93
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6