2-(6-methoxynaphthalen-2-yl)-4-(3,3,4,4-tetrafluorobutyl)morpholine

• ChemBase编号: 506365
• 分子式: C19H21F4NO2
• 平均质量: 371.3691528
• 单一同位素质量: 371.1508418
• SMILES: C(CCN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)(C(F)F)(F)F
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)CCC(C(F)F)(F)F
• InChI: InChI=1S/C19H21F4NO2/c1-25-16-5-4-13-10-15(3-2-14(13)11-16)17-12-24(8-9-26-17)7-6-19(22,23)18(20)21/h2-5,10-11,17-18H,6-9,12H2,1H3
• InChIKey: SMWNDIHGFQCLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-(3,3,4,4-tetrafluorobutyl)morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-(3,3,4,4-tetrafluorobutyl)morpholine
• 别名: 2-(6-methoxy-2-naphthyl)-4-(3,3,4,4-tetrafluorobutyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9706185
• LogD (pH = 7.4): 3.9717197
• Log P: 4.0249963
• 摩尔折射率: 89.939 cm^3
• 极化性: 35.43369 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 6