N-[(2-methoxyphenyl)methyl]-2-{[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}acetamide

• ChemBase编号: 713116
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(n(cnn1)C)C(NCC(=O)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)CNC(c1nncn1C)C
• InChI: InChI=1S/C15H21N5O2/c1-11(15-19-18-10-20(15)2)16-9-14(21)17-8-12-6-4-5-7-13(12)22-3/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,21)
• InChIKey: WLYIOTBGRGOASP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-{[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-{[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino}acetamide
• 别名: N-(2-methoxybenzyl)-2-{[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.983281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1355462
• LogD (pH = 7.4): -0.25817576
• Log P: -0.22020167
• 摩尔折射率: 85.0739 cm^3
• 极化性: 32.087204 Å^3
• 极化表面积: 81.07 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: 5
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.17
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7