N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 416869
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H21N3O3/c1-11-4-7-14-12(2)17(24-15(14)10-11)19(23)22(3)9-8-16-20-18(25-21-16)13-5-6-13/h4,7,10,13H,5-6,8-9H2,1-3H3
• InChIKey: SSDIGVVEHCFAER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,3,6-trimethyl-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): 3.5031943
• LogD (pH = 7.4): 3.5031943
• Log P: 3.5031943
• 摩尔折射率: 95.0095 cm^3
• 极化性: 36.022594 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: 2.1
• LOG S: -3.47
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5