5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 339549
• 分子式: C15H15NO4
• 平均质量: 273.2839
• 单一同位素质量: 273.10010797
• SMILES: c1(oc(cc1)c1cc2c(OCCO2)cc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1ccc(o1)c1ccc2c(c1)OCCO2)N(C)C
• InChI: InChI=1S/C15H15NO4/c1-16(2)15(17)13-6-5-11(20-13)10-3-4-12-14(9-10)19-8-7-18-12/h3-6,9H,7-8H2,1-2H3
• InChIKey: XGCSTWMVMZWHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4118439
• LogD (pH = 7.4): 1.4118439
• Log P: 1.4118439
• 摩尔折射率: 73.2918 cm^3
• 极化性: 28.975777 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.76
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 2