N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-methyl-1-benzofuran-5-carboxamide

• ChemBase编号: 361693
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)c1cc2cc(oc2cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)cc(o2)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H25NO3/c1-5-20(16-8-9-22-19(3,4)12-16)18(21)14-6-7-17-15(11-14)10-13(2)23-17/h6-7,10-11,16H,5,8-9,12H2,1-4H3
• InChIKey: YFKCWSBTTUIGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-methyl-1-benzofuran-5-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-2-methyl-1-benzofuran-5-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-2-methyl-1-benzofuran-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6450684
• LogD (pH = 7.4): 2.6450686
• Log P: 2.6450686
• 摩尔折射率: 91.2017 cm^3
• 极化性: 35.83908 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.95
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 3