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

• ChemBase编号: 372128
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1nc(oc1CCc1ccccc1)CCC(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)CCc1nnc(o1)CCc1ccccc1)C
• InChI: InChI=1S/C21H22FN3O2/c1-25(15-17-7-10-18(22)11-8-17)21(26)14-13-20-24-23-19(27-20)12-9-16-5-3-2-4-6-16/h2-8,10-11H,9,12-15H2,1H3
• InChIKey: PRXSJJBJNUWCCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8121707
• LogD (pH = 7.4): 2.8121707
• Log P: 2.8121707
• 摩尔折射率: 102.5258 cm^3
• 极化性: 38.23419 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -5.13
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8