3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 734144
• 分子式: C15H14ClN5O3
• 平均质量: 347.75636
• 单一同位素质量: 347.07851701
• SMILES: n1c(noc1CN(C(=O)CCc1cc(no1)Cl)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CCc1onc(c1)Cl
• InChI: InChI=1S/C15H14ClN5O3/c1-21(14(22)5-4-11-7-12(16)19-23-11)9-13-18-15(20-24-13)10-3-2-6-17-8-10/h2-3,6-8H,4-5,9H2,1H3
• InChIKey: CWEQBKGSAUXGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: 3-(3-chloro-5-isoxazolyl)-N-methyl-N-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5977161
• LogD (pH = 7.4): 1.6034187
• Log P: 1.603492
• 摩尔折射率: 98.7317 cm^3
• 极化性: 32.896717 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.64
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 6