3-({[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-N-(pyridin-3-yl)benzamide

• ChemBase编号: 389456
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(noc1CN(Cc1cc(C(=O)Nc2cnccc2)ccc1)C)C1CC1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)Cc1cccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C20H21N5O2/c1-25(13-18-23-19(24-27-18)15-7-8-15)12-14-4-2-5-16(10-14)20(26)22-17-6-3-9-21-11-17/h2-6,9-11,15H,7-8,12-13H2,1H3,(H,22,26)
• InChIKey: BQMUDEBUWPRSLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-N-(pyridin-3-yl)benzamide
• IUPAC传统名: 3-({[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino}methyl)-N-(pyridin-3-yl)benzamide
• 别名: 3-{[[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)amino]methyl}-N-pyridin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 13.629977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1245258
• LogD (pH = 7.4): 2.6582425
• Log P: 2.6710162
• 摩尔折射率: 104.5566 cm^3
• 极化性: 38.50938 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.26
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7