3,3,3-trifluoro-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 336686
• 分子式: C15H18F3NO3
• 平均质量: 317.3035296
• 单一同位素质量: 317.1238781
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(OC)ccc1)CC(F)(F)F
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C15H18F3NO3/c1-21-12-4-2-3-11(7-12)8-13-10-19(5-6-22-13)14(20)9-15(16,17)18/h2-4,7,13H,5-6,8-10H2,1H3
• InChIKey: JXJROWLCXJXBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{2-[(3-methoxyphenyl)methyl]morpholin-4-yl}propan-1-one
• 别名: 2-(3-methoxybenzyl)-4-(3,3,3-trifluoropropanoyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.843714
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1787546
• LogD (pH = 7.4): 2.1786003
• Log P: 2.1787565
• 摩尔折射率: 74.3942 cm^3
• 极化性: 28.11179 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.94
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3