4-(hydroxymethyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylbenzamide

• ChemBase编号: 407382
• 分子式: C20H21NO2
• 平均质量: 307.38624
• 单一同位素质量: 307.15722892
• SMILES: C(=O)(c1ccc(cc1)CO)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)CO)CC#Cc1ccccc1
• InChI: InChI=1S/C20H21NO2/c1-2-14-21(15-6-9-17-7-4-3-5-8-17)20(23)19-12-10-18(16-22)11-13-19/h3-5,7-8,10-13,22H,2,14-16H2,1H3
• InChIKey: HDCMVXASAAJGSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.890367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5815358
• LogD (pH = 7.4): 3.5815358
• Log P: 3.581536
• 摩尔折射率: 91.2628 cm^3
• 极化性: 35.160976 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.44
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7