4-(1H-imidazol-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 578456
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c([nH]cc1)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H21N3O2/c1-20-14-4-2-3-13(9-14)10-15-11-19(7-8-21-15)12-16-17-5-6-18-16/h2-6,9,15H,7-8,10-12H2,1H3,(H,17,18)
• InChIKey: XFKKFSQOHONAQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-(1H-imidazol-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 4-(1H-imidazol-2-ylmethyl)-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• Acid pKa: 12.618414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83722353
• LogD (pH = 7.4): 1.5356554
• Log P: 1.5660686
• 摩尔折射率: 81.458 cm^3
• 极化性: 31.712248 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.07
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4