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

• ChemBase编号: 626280
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1(c(nnc1)CCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)Oc1ccccc1)C)CCc1nncn1C
• InChI: InChI=1S/C20H22N4O2/c1-23(20(25)13-12-19-22-21-15-24(19)2)14-16-8-10-18(11-9-16)26-17-6-4-3-5-7-17/h3-11,15H,12-14H2,1-2H3
• InChIKey: WKAMUVXSFINPRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9309236
• LogD (pH = 7.4): 1.9310954
• Log P: 1.9310975
• 摩尔折射率: 101.9287 cm^3
• 极化性: 38.356125 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: 2.5
• LOG S: -3.89
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7