4-[4-(2-methoxyphenyl)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 423224
• 分子式: C19H18F3NO3
• 平均质量: 365.3463296
• 单一同位素质量: 365.1238781
• SMILES: N1(C(=O)c2ccc(c3c(OC)cccc3)cc2)CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1ccccc1c1ccc(cc1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C19H18F3NO3/c1-25-16-5-3-2-4-15(16)13-6-8-14(9-7-13)18(24)23-10-11-26-17(12-23)19(20,21)22/h2-9,17H,10-12H2,1H3
• InChIKey: XBYQVQCNCARELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyphenyl)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[4-(2-methoxyphenyl)benzoyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(2'-methoxybiphenyl-4-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5571551
• LogD (pH = 7.4): 3.5571551
• Log P: 3.5571551
• 摩尔折射率: 90.724 cm^3
• 极化性: 34.973797 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.84
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4