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

• ChemBase编号: 540805
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N(C(=O)CCn1ncnc1)(Cc1c(OC)cccc1)C(COC)C
• Canonical SMILES: COCC(N(C(=O)CCn1cncn1)Cc1ccccc1OC)C
• InChI: InChI=1S/C17H24N4O3/c1-14(11-23-2)21(10-15-6-4-5-7-16(15)24-3)17(22)8-9-20-13-18-12-19-20/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: ZRRPNUNIPHUXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-(2-methoxybenzyl)-N-(2-methoxy-1-methylethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0061501
• LogD (pH = 7.4): 1.0063901
• Log P: 1.0063932
• 摩尔折射率: 103.0732 cm^3
• 极化性: 35.016216 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.06
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 9