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

• ChemBase编号: 496848
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: c1(C(=O)N(CC(C)C)CC#Cc2ccccc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N(CC(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H23NO3/c1-16(2)14-21(13-7-10-17-8-5-4-6-9-17)20(22)19-12-11-18(24-19)15-23-3/h4-6,8-9,11-12,16H,13-15H2,1-3H3
• InChIKey: MMOWWHPWNSHOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)furan-2-carboxamide
• 别名: N-isobutyl-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): 3.569883
• LogD (pH = 7.4): 3.569883
• Log P: 3.569883
• 摩尔折射率: 92.754 cm^3
• 极化性: 35.779053 Å^3
• 极化表面积: 42.68 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: 0
• Log P: 2.74
• LOG S: -3.91
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 8