N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 551596
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(noc1C1CCC1)CN(C(=O)C(Oc1cc2c(cc1)cccc2)C)CC
• Canonical SMILES: CCN(C(=O)C(Oc1ccc2c(c1)cccc2)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C22H25N3O3/c1-3-25(14-20-23-21(28-24-20)17-9-6-10-17)22(26)15(2)27-19-12-11-16-7-4-5-8-18(16)13-19/h4-5,7-8,11-13,15,17H,3,6,9-10,14H2,1-2H3
• InChIKey: TYHKNBFWNFCFRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(naphthalen-2-yloxy)propanamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 17.218878
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2158055
• LogD (pH = 7.4): 4.2158055
• Log P: 4.2158055
• 摩尔折射率: 107.0944 cm^3
• 极化性: 42.018383 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.98
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7