N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-methoxyfuran-2-carboxamide

• ChemBase编号: 859664
• 分子式: C16H17NO5
• 平均质量: 303.30988
• 单一同位素质量: 303.11067265
• SMILES: c1(oc(cc1)OC)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1ccc(o1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C16H17NO5/c1-19-15-7-6-14(22-15)16(18)17-9-8-11-10-20-12-4-2-3-5-13(12)21-11/h2-7,11H,8-10H2,1H3,(H,17,18)
• InChIKey: KHZUQCIJRSLKQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-methoxyfuran-2-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-methoxyfuran-2-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-methoxy-2-furamide

理论计算性质

JChem

• Acid pKa: 14.009938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4740088
• LogD (pH = 7.4): 1.4740087
• Log P: 1.4740088
• 摩尔折射率: 77.7225 cm^3
• 极化性: 30.202274 Å^3
• 极化表面积: 69.93 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: 1
• Log P: 1.82
• LOG S: -2.97
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 5