N-[(2-methoxyphenyl)methyl]-2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}acetamide

• ChemBase编号: 414343
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c([nH]cc1C)CN(CC(=O)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H22N4O2/c1-12-8-17-15(19-12)10-20(2)11-16(21)18-9-13-6-4-5-7-14(13)22-3/h4-8H,9-11H2,1-3H3,(H,17,19)(H,18,21)
• InChIKey: PWNXKIZCMYGRMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26462933
• LogD (pH = 7.4): 0.43825355
• Log P: 0.4622278
• 摩尔折射率: 85.3533 cm^3
• 极化性: 32.95848 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 1.07
• LOG S: -2.32
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7