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

• ChemBase编号: 846107
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1c(noc1CN(C(=O)c1cc(C2CNCC2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)C1CNCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-25(14-19-23-20(24-27-19)15-6-3-2-4-7-15)21(26)17-9-5-8-16(12-17)18-10-11-22-13-18/h2-9,12,18,22H,10-11,13-14H2,1H3
• InChIKey: DOXFHCQECXGALR-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]-3-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36338964
• LogD (pH = 7.4): -0.112404786
• Log P: 3.001355
• 摩尔折射率: 115.6396 cm^3
• 极化性: 39.905197 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.63
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5