N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 473648
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1n(cc(c1)CCC(=O)N(CCOc1ccc(cc1)CC)C)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C18H25N3O2/c1-4-15-5-8-17(9-6-15)23-12-11-20(2)18(22)10-7-16-13-19-21(3)14-16/h5-6,8-9,13-14H,4,7,10-12H2,1-3H3
• InChIKey: CBSHAUYQULINKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7257688
• LogD (pH = 7.4): 2.7258706
• Log P: 2.725872
• 摩尔折射率: 102.68 cm^3
• 极化性: 35.02793 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.69
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8