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

• ChemBase编号: 654423
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(nonc1C)OCCNC(=O)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCCOc1nonc1C
• InChI: InChI=1S/C18H19N3O4/c1-12-18(21-25-20-12)23-10-9-19-17(22)13(2)24-16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,13H,9-10H2,1-2H3,(H,19,22)
• InChIKey: ORVZLXHAXKILPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2272549
• LogD (pH = 7.4): 2.2272549
• Log P: 2.2272549
• 摩尔折射率: 92.0966 cm^3
• 极化性: 36.074284 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.23
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7