N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 354401
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)c1nnn(c1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-18-10-12-20(13-11-18)28-16-15-25(2)22(27)21-17-26(24-23-21)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3
• InChIKey: KFRXPKUDYQNPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.319247
• LogD (pH = 7.4): 4.319247
• Log P: 4.319247
• 摩尔折射率: 121.3802 cm^3
• 极化性: 41.624165 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.21
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9