2-[2-(butan-2-yl)phenoxy]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 766326
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(oc(n1)CN(C(=O)COc1c(C(CC)C)cccc1)C)c1ccccc1
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C22H25N3O3/c1-4-16(2)18-12-8-9-13-19(18)27-15-21(26)25(3)14-20-23-24-22(28-20)17-10-6-5-7-11-17/h5-13,16H,4,14-15H2,1-3H3
• InChIKey: RSAGEHFJBFWLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.538948
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4273946
• LogD (pH = 7.4): 3.4273946
• Log P: 3.4273946
• 摩尔折射率: 118.98 cm^3
• 极化性: 41.847534 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8