N-methyl-5-oxo-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 438679
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(onc1CCN(C(=O)C1CN(C(=O)C1)Cc1ccncc1)C)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H25N5O3/c1-13(2)18-21-16(22-27-18)6-9-23(3)19(26)15-10-17(25)24(12-15)11-14-4-7-20-8-5-14/h4-5,7-8,13,15H,6,9-12H2,1-3H3
• InChIKey: XIIFPUHHGVEQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-oxo-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74400675
• LogD (pH = 7.4): 0.852874
• Log P: 0.85450524
• 摩尔折射率: 100.3927 cm^3
• 极化性: 37.891994 Å^3

Provided by Chembridge

• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: -0.57
• LOG S: -1.43