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

• ChemBase编号: 779889
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1nc(oc1CCC(=O)N(CC(c1ccccc1)O)C)CCCCc1ccccc1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)CCc1nnc(o1)CCCCc1ccccc1)C
• InChI: InChI=1S/C24H29N3O3/c1-27(18-21(28)20-13-6-3-7-14-20)24(29)17-16-23-26-25-22(30-23)15-9-8-12-19-10-4-2-5-11-19/h2-7,10-11,13-14,21,28H,8-9,12,15-18H2,1H3
• InChIKey: OATHPSNSDFNSTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9282713
• LogD (pH = 7.4): 2.928271
• Log P: 2.9282713
• 摩尔折射率: 117.4739 cm^3
• 极化性: 44.707047 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.65
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 11