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

• ChemBase编号: 635456
• 分子式: C16H20F3NO3
• 平均质量: 331.3301096
• 单一同位素质量: 331.13952817
• SMILES: N1(C(=O)CCC(F)(F)F)CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H20F3NO3/c1-22-13-4-2-3-12(9-13)10-14-11-20(7-8-23-14)15(21)5-6-16(17,18)19/h2-4,9,14H,5-8,10-11H2,1H3
• InChIKey: ZPUBBTXIWXMVQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4490595
• LogD (pH = 7.4): 2.4490595
• Log P: 2.4490595
• 摩尔折射率: 78.846 cm^3
• 极化性: 29.922365 Å^3
• 极化表面积: 38.77 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: 1.66
• LOG S: -3.25
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4