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

• ChemBase编号: 634339
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(noc1CN(C(=O)c1c(N2CCOCC2)cccc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccccc1N1CCOCC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H21N5O3/c1-24(14-18-22-19(23-28-18)16-7-4-5-9-21-16)20(26)15-6-2-3-8-17(15)25-10-12-27-13-11-25/h2-9H,10-14H2,1H3
• InChIKey: NNLCMOZNOURPFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3532076
• LogD (pH = 7.4): 2.3532078
• Log P: 2.3532078
• 摩尔折射率: 115.8708 cm^3
• 极化性: 39.428844 Å^3
• 极化表面积: 84.59 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: 6
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.36
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5