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

• ChemBase编号: 749300
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(onc1C(C)C)C1N(CC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CN2CCCC2c2onc(n2)C(C)C)cc(c1)OC
• InChI: InChI=1S/C19H26N4O4/c1-12(2)18-21-19(27-22-18)16-6-5-7-23(16)11-17(24)20-13-8-14(25-3)10-15(9-13)26-4/h8-10,12,16H,5-7,11H2,1-4H3,(H,20,24)
• InChIKey: RMSDXCPBLOPJMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 102.9442 cm^3
• 极化性: 38.598396 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.830649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.485498
• LogD (pH = 7.4): 2.7567546
• Log P: 2.7615876

Provided by Chembridge

• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.77