2-(6-methoxynaphthalen-2-yl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholine

• ChemBase编号: 554279
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(nc[nH]1)C)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H23N3O2/c1-14-19(22-13-21-14)11-23-7-8-25-20(12-23)17-4-3-16-10-18(24-2)6-5-15(16)9-17/h3-6,9-10,13,20H,7-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: STCWGHIMRPVZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-[(5-methyl-3H-imidazol-4-yl)methyl]morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.055604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84111136
• LogD (pH = 7.4): 2.1256642
• Log P: 2.245089
• 摩尔折射率: 98.2952 cm^3
• 极化性: 39.2335 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.7
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4