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

• ChemBase编号: 476002
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(onc1CN(C(=O)c1c(N2CCCC2)cccc1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1ccccc1N1CCCC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H22N4O2/c1-21(12-16-19-17(24-20-16)13-8-9-13)18(23)14-6-2-3-7-15(14)22-10-4-5-11-22/h2-3,6-7,13H,4-5,8-12H2,1H3
• InChIKey: IZSWLVFUWZBPSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7389092
• LogD (pH = 7.4): 2.7393785
• Log P: 2.7393844
• 摩尔折射率: 93.4787 cm^3
• 极化性: 34.06164 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -4.1
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5