N-(1,4-dioxan-2-ylmethyl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 415771
• 分子式: C15H16FNO4
• 平均质量: 293.2902432
• 单一同位素质量: 293.10633622
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)NCC1COCCO1
• InChI: InChI=1S/C15H16FNO4/c1-9-11-3-2-4-12(16)14(11)21-13(9)15(18)17-7-10-8-19-5-6-20-10/h2-4,10H,5-8H2,1H3,(H,17,18)
• InChIKey: SLXKESODBOJDCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-7-fluoro-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.131812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5771011
• LogD (pH = 7.4): 1.5771011
• Log P: 1.5771011
• 摩尔折射率: 73.7975 cm^3
• 极化性: 28.89779 Å^3
• 极化表面积: 60.7 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.52
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 3