N-cyclopentyl-5-(methoxymethyl)-N-(3-phenylprop-2-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 749768
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: c1(C(=O)N(C2CCCC2)CC#Cc2ccccc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H23NO3/c1-24-16-19-13-14-20(25-19)21(23)22(18-11-5-6-12-18)15-7-10-17-8-3-2-4-9-17/h2-4,8-9,13-14,18H,5-6,11-12,15-16H2,1H3
• InChIKey: SSWOACYAFDQADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-(methoxymethyl)-N-(3-phenylprop-2-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(methoxymethyl)-N-(3-phenylprop-2-yn-1-yl)furan-2-carboxamide
• 别名: N-cyclopentyl-5-(methoxymethyl)-N-(3-phenylprop-2-yn-1-yl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6802816
• LogD (pH = 7.4): 3.6802816
• Log P: 3.6802816
• 摩尔折射率: 95.423 cm^3
• 极化性: 36.89248 Å^3
• 极化表面积: 42.68 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: 2.75
• LOG S: -4.01
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7