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

• ChemBase编号: 854885
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(noc1C)CN(C(=O)CN1CC(CC1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-13-18-16(19-23-13)11-20(2)17(22)12-21-9-8-15(10-21)14-6-4-3-5-7-14/h3-7,15H,8-12H2,1-2H3
• InChIKey: MZSJAFQTQDQZPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66065645
• LogD (pH = 7.4): 1.0485331
• Log P: 1.5205652
• 摩尔折射率: 88.976 cm^3
• 极化性: 33.4624 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 1.33
• LOG S: -2.63
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5