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

• ChemBase编号: 572475
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(onc1CN(C(=O)c1cc2c(OCC2)cc1)CC)C1CC1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)CCO2)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C17H19N3O3/c1-2-20(10-15-18-16(23-19-15)11-3-4-11)17(21)13-5-6-14-12(9-13)7-8-22-14/h5-6,9,11H,2-4,7-8,10H2,1H3
• InChIKey: WFFBKFVLXZBWIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.347494
• LogD (pH = 7.4): 2.347494
• Log P: 2.347494
• 摩尔折射率: 86.0305 cm^3
• 极化性: 31.701855 Å^3
• 极化表面积: 68.46 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: 1.17
• LOG S: -2.48
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5