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

• ChemBase编号: 459006
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1(c(nnc1)CCC(=O)N(C(Cc1c(OC)cccc1)C)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)CCc1nncn1C)C)C
• InChI: InChI=1S/C17H24N4O2/c1-13(11-14-7-5-6-8-15(14)23-4)21(3)17(22)10-9-16-19-18-12-20(16)2/h5-8,12-13H,9-11H2,1-4H3
• InChIKey: RCNZROVAJOLSJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9782013
• LogD (pH = 7.4): 0.9783731
• Log P: 0.97837526
• 摩尔折射率: 91.3249 cm^3
• 极化性: 34.23754 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.52
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7