2,6-difluoro-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-methoxybenzamide

• ChemBase编号: 835471
• 分子式: C17H19F2NO4
• 平均质量: 339.3338664
• 单一同位素质量: 339.12821453
• SMILES: C(=O)(c1c(c(ccc1F)OC)F)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1c(F)ccc(c1F)OC)Cc1ccco1)CO
• InChI: InChI=1S/C17H19F2NO4/c1-3-11(10-21)20(9-12-5-4-8-24-12)17(22)15-13(18)6-7-14(23-2)16(15)19/h4-8,11,21H,3,9-10H2,1-2H3
• InChIKey: UTHNSKFEPAEEDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-methoxybenzamide
• IUPAC传统名: 2,6-difluoro-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-methoxybenzamide
• 别名: 2,6-difluoro-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 15.093634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.432686
• LogD (pH = 7.4): 2.432686
• Log P: 2.432686
• 摩尔折射率: 84.0644 cm^3
• 极化性: 31.467405 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.99
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 7