N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 372258
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: C(=O)(N(C1CCCC1)CC#Cc1ccccc1)COc1cnccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)COc1cccnc1
• InChI: InChI=1S/C21H22N2O2/c24-21(17-25-20-13-6-14-22-16-20)23(19-11-4-5-12-19)15-7-10-18-8-2-1-3-9-18/h1-3,6,8-9,13-14,16,19H,4-5,11-12,15,17H2
• InChIKey: VBDIOBCASBQEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-2-(pyridin-3-yloxy)acetamide
• 别名: N-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.436962
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2036543
• LogD (pH = 7.4): 3.2684057
• Log P: 3.2693138
• 摩尔折射率: 94.7222 cm^3
• 极化性: 37.492214 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.45
• LOG S: -4.58
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7