2-(4-fluoro-2-methylphenyl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)acetamide

• ChemBase编号: 603925
• 分子式: C18H22FNO3
• 平均质量: 319.3705832
• 单一同位素质量: 319.15837179
• SMILES: C(=O)(N(Cc1occc1)C(CO)CC)Cc1c(cc(cc1)F)C
• Canonical SMILES: CCC(N(C(=O)Cc1ccc(cc1C)F)Cc1ccco1)CO
• InChI: InChI=1S/C18H22FNO3/c1-3-16(12-21)20(11-17-5-4-8-23-17)18(22)10-14-6-7-15(19)9-13(14)2/h4-9,16,21H,3,10-12H2,1-2H3
• InChIKey: FLCPQABBDIQTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methylphenyl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)acetamide
• IUPAC传统名: 2-(4-fluoro-2-methylphenyl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)acetamide
• 别名: 2-(4-fluoro-2-methylphenyl)-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.094229
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.941242
• LogD (pH = 7.4): 2.9412422
• Log P: 2.9412422
• 摩尔折射率: 86.4774 cm^3
• 极化性: 32.94767 Å^3
• 极化表面积: 53.68 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.07
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7