N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methoxyphenyl)butanamide

• ChemBase编号: 615266
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: n1c(onc1COC)CN(C(=O)CCCc1ccc(cc1)OC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CCCc1ccc(cc1)OC)CC
• InChI: InChI=1S/C18H25N3O4/c1-4-21(12-17-19-16(13-23-2)20-25-17)18(22)7-5-6-14-8-10-15(24-3)11-9-14/h8-11H,4-7,12-13H2,1-3H3
• InChIKey: BYHNBSPETSLVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methoxyphenyl)butanamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methoxyphenyl)butanamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-methoxyphenyl)butanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2878058
• LogD (pH = 7.4): 2.287806
• Log P: 2.287806
• 摩尔折射率: 95.0285 cm^3
• 极化性: 36.0536 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.6
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 10