N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 409844
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1CN(C(=O)C(N1CCCC1)c1cnccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)C(c1cccnc1)N1CCCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-25(15-18-23-20(24-28-18)16-8-3-2-4-9-16)21(27)19(26-12-5-6-13-26)17-10-7-11-22-14-17/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3
• InChIKey: LGDMHVPGOTVHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0558586
• LogD (pH = 7.4): 2.3676786
• Log P: 2.4926422
• 摩尔折射率: 117.3971 cm^3
• 极化性: 41.141697 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.88
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6