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

• ChemBase编号: 609788
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1nc(oc1CCC(=O)N(Cc1cnccc1)C)CCCCc1ccccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-26(17-19-11-7-15-23-16-19)22(27)14-13-21-25-24-20(28-21)12-6-5-10-18-8-3-2-4-9-18/h2-4,7-9,11,15-16H,5-6,10,12-14,17H2,1H3
• InChIKey: AKYSZHZNWOTAGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.268648
• LogD (pH = 7.4): 2.3399239
• Log P: 2.3409338
• 摩尔折射率: 109.3545 cm^3
• 极化性: 41.3488 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -4.73
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 10