N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase编号: 426851
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(n[nH]c1CCC(=O)N(CCCOc1cc(c(cc1)C)C)C)C
• Canonical SMILES: Cc1n[nH]c(n1)CCC(=O)N(CCCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-13-6-7-16(12-14(13)2)24-11-5-10-22(4)18(23)9-8-17-19-15(3)20-21-17/h6-7,12H,5,8-11H2,1-4H3,(H,19,20,21)
• InChIKey: QMRZGAISBDTIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC传统名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-3-(5-methyl-2H-1,2,4-triazol-3-yl)propanamide
• 别名: N-[3-(3,4-dimethylphenoxy)propyl]-N-methyl-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.288045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5031853
• LogD (pH = 7.4): 2.4979548
• Log P: 2.5033824
• 摩尔折射率: 95.9935 cm^3
• 极化性: 35.918293 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.76
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8