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

• ChemBase编号: 708854
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: n1c(noc1CN(C(=O)c1cc(OCC(=O)N)ccc1)C)c1cnccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H17N5O4/c1-23(10-16-21-17(22-27-16)13-5-3-7-20-9-13)18(25)12-4-2-6-14(8-12)26-11-15(19)24/h2-9H,10-11H2,1H3,(H2,19,24)
• InChIKey: USSZPMXJAORQJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5866887
• LogD (pH = 7.4): 0.5923913
• Log P: 0.5924646
• 摩尔折射率: 107.1097 cm^3
• 极化性: 36.55929 Å^3
• 极化表面积: 124.44 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: 7
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.52
• 极化表面积: 124.44 Å^2
• 可自由旋转的化学键: 7