3-fluoro-2-methoxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide

• ChemBase编号: 542961
• 分子式: C15H16FNO3
• 平均质量: 277.2908432
• 单一同位素质量: 277.1114216
• SMILES: c1(C(=O)N(Cc2oc(cc2)C)C)c(c(F)ccc1)OC
• Canonical SMILES: COc1c(F)cccc1C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C15H16FNO3/c1-10-7-8-11(20-10)9-17(2)15(18)12-5-4-6-13(16)14(12)19-3/h4-8H,9H2,1-3H3
• InChIKey: DJANWBHLKXCWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-methoxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
• IUPAC传统名: 3-fluoro-2-methoxy-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzamide
• 别名: 3-fluoro-2-methoxy-N-methyl-N-[(5-methyl-2-furyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.24055
• LogD (pH = 7.4): 2.24055
• Log P: 2.24055
• 摩尔折射率: 73.7626 cm^3
• 极化性: 27.302475 Å^3
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.19
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 4