2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]acetamide

• ChemBase编号: 756198
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1cnn(c1)CCNC(=O)COc1c(cc(cc1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCCn1cncn1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-25(2)13-19-12-18(17-6-4-3-5-7-17)8-9-20(19)28-14-21(27)23-10-11-26-16-22-15-24-26/h3-9,12,15-16H,10-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: HYRCQICXPCFBJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[2-(1,2,4-triazol-1-yl)ethyl]acetamide
• 别名: 2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-[2-(1H-1,2,4-triazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.916822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7947096
• LogD (pH = 7.4): 0.979661
• Log P: 1.8419747
• 摩尔折射率: 121.1701 cm^3
• 极化性: 43.094963 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.85
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8