N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-(2-methylphenyl)propanamide

• ChemBase编号: 572017
• 分子式: C19H25NO3
• 平均质量: 315.4067
• 单一同位素质量: 315.18344367
• SMILES: N(C(=O)CCc1c(C)cccc1)(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCc1ccccc1C)Cc1ccco1)CO
• InChI: InChI=1S/C19H25NO3/c1-3-17(14-21)20(13-18-9-6-12-23-18)19(22)11-10-16-8-5-4-7-15(16)2/h4-9,12,17,21H,3,10-11,13-14H2,1-2H3
• InChIKey: KYIXGIKMUUACFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094244
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2431087
• LogD (pH = 7.4): 3.2431087
• Log P: 3.2431087
• 摩尔折射率: 90.862 cm^3
• 极化性: 35.10609 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.29
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 8