N-ethyl-N-{[4-(propan-2-yl)phenyl]methyl}-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 522298
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(noc1CCC(=O)N(Cc1ccc(cc1)C(C)C)CC)c1ccncc1
• Canonical SMILES: CCN(C(=O)CCc1onc(n1)c1ccncc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-4-26(15-17-5-7-18(8-6-17)16(2)3)21(27)10-9-20-24-22(25-28-20)19-11-13-23-14-12-19/h5-8,11-14,16H,4,9-10,15H2,1-3H3
• InChIKey: ZXKURHPBHSQQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[4-(propan-2-yl)phenyl]methyl}-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-ethyl-N-[(4-isopropylphenyl)methyl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-ethyl-N-(4-isopropylbenzyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.900755
• LogD (pH = 7.4): 3.9013042
• Log P: 3.9013112
• 摩尔折射率: 120.4299 cm^3
• 极化性: 42.114586 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.38
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8