2-methyl-N-[2-(3-phenylpropoxy)phenyl]-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 857616
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(Nc1c(OCCCc2ccccc2)cccc1)C(Cn1ncnc1)C
• Canonical SMILES: O=C(C(Cn1cncn1)C)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-17(14-25-16-22-15-23-25)21(26)24-19-11-5-6-12-20(19)27-13-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,15-17H,7,10,13-14H2,1H3,(H,24,26)
• InChIKey: JWUWBLAZHHMDAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.333174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7066603
• LogD (pH = 7.4): 3.7068944
• Log P: 3.7069023
• 摩尔折射率: 118.2031 cm^3
• 极化性: 40.130047 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.6
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9