N-[2-(4-methoxyphenyl)ethyl]-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide

• ChemBase编号: 826741
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(onc1C(C)C)C1N(CC(=O)NCCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)19-22-20(27-23-19)17-5-4-12-24(17)13-18(25)21-11-10-15-6-8-16(26-3)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,21,25)
• InChIKey: RQLHGEWOHPHBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide
• IUPAC传统名: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.007358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.44715
• LogD (pH = 7.4): 2.9009957
• Log P: 2.9113297
• 摩尔折射率: 104.2902 cm^3
• 极化性: 39.743206 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.08
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8