4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)butanamide

• ChemBase编号: 694514
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1CCCC(=O)NC1CCNC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCC(=O)NC1CNCC1
• InChI: InChI=1S/C17H22N4O3/c1-23-14-5-2-4-12(10-14)17-20-16(24-21-17)7-3-6-15(22)19-13-8-9-18-11-13/h2,4-5,10,13,18H,3,6-9,11H2,1H3,(H,19,22)
• InChIKey: TXVGMJGJZAEOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)butanamide
• IUPAC传统名: 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(pyrrolidin-3-yl)butanamide
• 别名: 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-pyrrolidin-3-ylbutanamide

理论计算性质

JChem

• Acid pKa: 15.083439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9836597
• LogD (pH = 7.4): -1.4814914
• Log P: 1.3731965
• 摩尔折射率: 100.4933 cm^3
• 极化性: 34.983192 Å^3
• 极化表面积: 89.28 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: 2
• Log P: 0.74
• LOG S: -2.24
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 7