N-(but-2-yn-1-yl)-3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 727561
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)N(Cc1occc1)CC#CC
• Canonical SMILES: CC#CCN(C(=O)CCc1nnc(o1)CCC1CCCCC1)Cc1ccco1
• InChI: InChI=1S/C22H29N3O3/c1-2-3-15-25(17-19-10-7-16-27-19)22(26)14-13-21-24-23-20(28-21)12-11-18-8-5-4-6-9-18/h7,10,16,18H,4-6,8-9,11-15,17H2,1H3
• InChIKey: WEZIPSCSTNIRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(but-2-yn-1-yl)-3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: N-(but-2-yn-1-yl)-3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(furan-2-ylmethyl)propanamide
• 别名: N-2-butyn-1-yl-3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2619925
• LogD (pH = 7.4): 3.2619925
• Log P: 3.2619925
• 摩尔折射率: 108.8367 cm^3
• 极化性: 40.679317 Å^3
• 极化表面积: 72.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -5.0
• 极化表面积: 72.37 Å^2