3,5-dihydroxy-4-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

• ChemBase编号: 385525
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CCC)cc(c(c(c1)O)C)O
• Canonical SMILES: CCCN(C(=O)c1cc(O)c(c(c1)O)C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-3-11-21(12-7-10-16-8-5-4-6-9-16)20(24)17-13-18(22)15(2)19(23)14-17/h4-6,8-9,13-14,22-23H,3,11-12H2,1-2H3
• InChIKey: HJSQJJHIOVVXIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dihydroxy-4-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• IUPAC传统名: 3,5-dihydroxy-4-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide
• 别名: 3,5-dihydroxy-4-methyl-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 8.99119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2550373
• LogD (pH = 7.4): 4.2442427
• Log P: 4.2551765
• 摩尔折射率: 93.4499 cm^3
• 极化性: 35.669506 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -3.67
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6