N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 626321
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(onc1CC)CN(C(=O)c1cc2c(OCCO2)cc1)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C17H21N3O4/c1-4-15-18-16(24-19-15)10-20(11(2)3)17(21)12-5-6-13-14(9-12)23-8-7-22-13/h5-6,9,11H,4,7-8,10H2,1-3H3
• InChIKey: SIYGUDNXAYVUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-isopropyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2902641
• LogD (pH = 7.4): 2.2902641
• Log P: 2.2902641
• 摩尔折射率: 88.8616 cm^3
• 极化性: 33.207188 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.7
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 3