4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]morpholine

• ChemBase编号: 329322
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(c(nc1)C)C)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1cnc(n1C)C
• InChI: InChI=1S/C18H25N3O2/c1-14-19-11-16(20(14)2)12-21-7-8-23-18(13-21)10-15-5-4-6-17(9-15)22-3/h4-6,9,11,18H,7-8,10,12-13H2,1-3H3
• InChIKey: XVVDGNMPQLTLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-[(3-methoxyphenyl)methyl]morpholine
• IUPAC传统名: 4-[(2,3-dimethylimidazol-4-yl)methyl]-2-[(3-methoxyphenyl)methyl]morpholine
• 别名: 4-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-2-(3-methoxybenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1269816
• LogD (pH = 7.4): 1.5793099
• Log P: 1.7596442
• 摩尔折射率: 91.3459 cm^3
• 极化性: 35.23602 Å^3
• 极化表面积: 39.52 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.27
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 4