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

• ChemBase编号: 819881
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1cc(c2oc(cc2)C)ccc1)C
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C19H21N3O3/c1-12(2)18-20-17(21-25-18)11-22(4)19(23)15-7-5-6-14(10-15)16-9-8-13(3)24-16/h5-10,12H,11H2,1-4H3
• InChIKey: KGFDOZNJHUOFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylfuran-2-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)benzamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-3-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5014164
• LogD (pH = 7.4): 3.5014164
• Log P: 3.5014164
• 摩尔折射率: 95.9881 cm^3
• 极化性: 36.56781 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.84
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5