N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 373513
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1nc(oc1CCC(=O)N(Cc1nocc1)C)CCCCc1ccccc1
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)CCCCc1ccccc1)Cc1ccon1
• InChI: InChI=1S/C20H24N4O3/c1-24(15-17-13-14-26-23-17)20(25)12-11-19-22-21-18(27-19)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,13-14H,5-6,9-12,15H2,1H3
• InChIKey: CGHLURWOVPBQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(3-isoxazolylmethyl)-N-methyl-3-[5-(4-phenylbutyl)-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): 2.0046234
• LogD (pH = 7.4): 2.0046234
• Log P: 2.0046234
• 摩尔折射率: 102.4312 cm^3
• 极化性: 38.261116 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.39
• LOG S: -4.13
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 10