7-chloro-N,3,5-trimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase编号: 491471
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(CCc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CCN(C(=O)c1oc2c(c1C)cc(cc2Cl)C)C
• InChI: InChI=1S/C17H18ClN3O3/c1-9-7-12-10(2)15(23-16(12)13(18)8-9)17(22)21(4)6-5-14-19-11(3)24-20-14/h7-8H,5-6H2,1-4H3
• InChIKey: IAGSQVONVHZLHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N,3,5-trimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 7-chloro-N,3,5-trimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-benzofuran-2-carboxamide
• 别名: 7-chloro-N,3,5-trimethyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3521852
• LogD (pH = 7.4): 3.3521852
• Log P: 3.3521852
• 摩尔折射率: 92.4151 cm^3
• 极化性: 35.001583 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.35
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4