4-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 828022
• 分子式: C18H22F3N3O3
• 平均质量: 385.3807896
• 单一同位素质量: 385.16132624
• SMILES: C(C1CN(Cc2c(c(OC)ccc2)OCCn2cncc2)CCO1)(F)(F)F
• Canonical SMILES: COc1cccc(c1OCCn1cncc1)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O3/c1-25-15-4-2-3-14(17(15)27-10-7-23-6-5-22-13-23)11-24-8-9-26-16(12-24)18(19,20)21/h2-6,13,16H,7-12H2,1H3
• InChIKey: LXQDBNCPPPGTCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.579273
• LogD (pH = 7.4): 2.233212
• Log P: 2.30259
• 摩尔折射率: 93.6624 cm^3
• 极化性: 35.38933 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.37
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 8