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

• ChemBase编号: 656245
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: C(=O)(c1cc(c(cc1)OC)O)N(CC#Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1ccc(c(c1)O)OC)CC#Cc1ccccc1
• InChI: InChI=1S/C21H23NO3/c1-3-4-14-22(15-8-11-17-9-6-5-7-10-17)21(24)18-12-13-20(25-2)19(23)16-18/h5-7,9-10,12-13,16,23H,3-4,14-15H2,1-2H3
• InChIKey: SUKUZAGIWPSPJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.264997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.332144
• LogD (pH = 7.4): 4.326375
• Log P: 4.3322177
• 摩尔折射率: 97.492 cm^3
• 极化性: 37.6606 Å^3
• 极化表面积: 49.77 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: 3.61
• LOG S: -4.74
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8