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

• ChemBase编号: 536330
• 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)c(cc(cc1)OC)O
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1O)OC)CC#Cc1ccccc1
• InChI: InChI=1S/C20H21NO3/c1-3-13-21(14-7-10-16-8-5-4-6-9-16)20(23)18-12-11-17(24-2)15-19(18)22/h4-6,8-9,11-12,15,22H,3,13-14H2,1-2H3
• InChIKey: VHYLGJBHABBTKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.080181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5365176
• LogD (pH = 7.4): 4.455973
• Log P: 4.537649
• 摩尔折射率: 92.891 cm^3
• 极化性: 35.818584 Å^3
• 极化表面积: 49.77 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: 3.33
• LOG S: -3.82
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7