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

• ChemBase编号: 538582
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(nc[nH]1)C)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H23N3O2/c1-13-17(19-12-18-13)11-20-6-7-22-16(10-20)9-14-4-3-5-15(8-14)21-2/h3-5,8,12,16H,6-7,9-11H2,1-2H3,(H,18,19)
• InChIKey: QEWYVCNJYTVDCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03946198
• LogD (pH = 7.4): 1.4467409
• Log P: 1.5442735
• 摩尔折射率: 86.6 cm^3
• 极化性: 33.476917 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: 1.94
• LOG S: -2.6
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4