N-cyclopentyl-2-hydroxy-N-(3-phenylprop-2-yn-1-yl)benzamide

• ChemBase编号: 459826
• 分子式: C21H21NO2
• 平均质量: 319.39694
• 单一同位素质量: 319.15722892
• SMILES: C(=O)(c1c(O)cccc1)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: Oc1ccccc1C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H21NO2/c23-20-15-7-6-14-19(20)21(24)22(18-12-4-5-13-18)16-8-11-17-9-2-1-3-10-17/h1-3,6-7,9-10,14-15,18,23H,4-5,12-13,16H2
• InChIKey: XFJKXHZLROPIJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.16339
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.169757
• LogD (pH = 7.4): 5.102144
• Log P: 5.170692
• 摩尔折射率: 93.5684 cm^3
• 极化性: 36.264343 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.08
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5