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

• ChemBase编号: 679761
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: c1(C(=O)N(CC(C)C)CC#Cc2ccccc2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N(CC(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C19H21NO3/c1-15(2)14-20(13-7-10-16-8-5-4-6-9-16)19(21)17-11-12-18(22-3)23-17/h4-6,8-9,11-12,15H,13-14H2,1-3H3
• InChIKey: FERGALADOIZXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: 5-methoxy-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)furan-2-carboxamide
• 别名: N-isobutyl-5-methoxy-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): 3.705725
• LogD (pH = 7.4): 3.705725
• Log P: 3.705725
• 摩尔折射率: 87.0259 cm^3
• 极化性: 33.93092 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: 3.18
• LOG S: -4.18
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 7