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

• ChemBase编号: 778869
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1ccc(cc1)OCC)CCOC)C
• Canonical SMILES: COCCN(C(=O)CCc1nncn1C)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C18H26N4O3/c1-4-25-16-7-5-15(6-8-16)13-22(11-12-24-3)18(23)10-9-17-20-19-14-21(17)2/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: ZUOHOWPUIXWIBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5827976
• LogD (pH = 7.4): 0.5829693
• Log P: 0.5829715
• 摩尔折射率: 97.9432 cm^3
• 极化性: 36.781807 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.27
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 10