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

• ChemBase编号: 746104
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: n1c(onc1CCN(C(=O)c1oc(c2c(Cl)cccc2)cc1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)c1ccccc1Cl)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C19H18ClN3O3/c1-23(11-10-17-21-18(26-22-17)12-6-7-12)19(24)16-9-8-15(25-16)13-4-2-3-5-14(13)20/h2-5,8-9,12H,6-7,10-11H2,1H3
• InChIKey: OPSRDWCNNBFGLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.505053
• LogD (pH = 7.4): 3.505053
• Log P: 3.505053
• 摩尔折射率: 98.4179 cm^3
• 极化性: 37.835323 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.16
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6