5-(2-chlorophenyl)-N-ethyl-2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]furan-3-carboxamide

• ChemBase编号: 831377
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: c1(cc(oc1C)c1c(Cl)cccc1)C(=O)N(Cc1nc(no1)C)CC
• Canonical SMILES: CCN(C(=O)c1cc(oc1C)c1ccccc1Cl)Cc1onc(n1)C
• InChI: InChI=1S/C18H18ClN3O3/c1-4-22(10-17-20-12(3)21-25-17)18(23)14-9-16(24-11(14)2)13-7-5-6-8-15(13)19/h5-9H,4,10H2,1-3H3
• InChIKey: QRDASSMTFJDQJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-ethyl-2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]furan-3-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-ethyl-2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]furan-3-carboxamide
• 别名: 5-(2-chlorophenyl)-N-ethyl-2-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.229757
• LogD (pH = 7.4): 3.229757
• Log P: 3.229757
• 摩尔折射率: 96.3401 cm^3
• 极化性: 36.639923 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: 3.2
• LOG S: -4.55
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5