N-butyl-3-methyl-N-(3-phenylprop-2-yn-1-yl)furan-2-carboxamide

• ChemBase编号: 350965
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: c1(C(=O)N(CC#Cc2ccccc2)CCCC)c(cco1)C
• Canonical SMILES: CCCCN(C(=O)c1occc1C)CC#Cc1ccccc1
• InChI: InChI=1S/C19H21NO2/c1-3-4-13-20(19(21)18-16(2)12-15-22-18)14-8-11-17-9-6-5-7-10-17/h5-7,9-10,12,15H,3-4,13-14H2,1-2H3
• InChIKey: FOXDTFLENNDXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.367122
• LogD (pH = 7.4): 4.367122
• Log P: 4.367122
• 摩尔折射率: 86.48 cm^3
• 极化性: 33.17385 Å^3
• 极化表面积: 33.45 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: 2
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.42
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 7