N-[(4-ethylphenyl)methyl]-N-methyl-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 511059
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1nc(oc1COc1ccccc1)CCC(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CCc1nnc(o1)COc1ccccc1)C
• InChI: InChI=1S/C22H25N3O3/c1-3-17-9-11-18(12-10-17)15-25(2)22(26)14-13-20-23-24-21(28-20)16-27-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3
• InChIKey: XLMPKVRWSPXMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-methyl-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-methyl-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(4-ethylbenzyl)-N-methyl-3-[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.865454
• LogD (pH = 7.4): 2.865454
• Log P: 2.865454
• 摩尔折射率: 108.5908 cm^3
• 极化性: 41.156734 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -4.7
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8