N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]pent-4-ynamide

• ChemBase编号: 401559
• 分子式: C21H23NO2
• 平均质量: 321.41282
• 单一同位素质量: 321.17287898
• SMILES: N(C(=O)CCC#C)(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: C#CCCC(=O)N(Cc1ccccc1OC)Cc1cccc(c1)C
• InChI: InChI=1S/C21H23NO2/c1-4-5-13-21(23)22(15-18-10-8-9-17(2)14-18)16-19-11-6-7-12-20(19)24-3/h1,6-12,14H,5,13,15-16H2,2-3H3
• InChIKey: YQTNOPPVAGNESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]pent-4-ynamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]pent-4-ynamide
• 别名: N-(2-methoxybenzyl)-N-(3-methylbenzyl)pent-4-ynamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0042787
• LogD (pH = 7.4): 4.0042787
• Log P: 4.0042787
• 摩尔折射率: 97.2794 cm^3
• 极化性: 37.218056 Å^3
• 极化表面积: 29.54 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: 3.63
• LOG S: -4.64
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 8