4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 344115
• 分子式: C15H16F3NO4
• 平均质量: 331.2870496
• 单一同位素质量: 331.10314266
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1cc2c(cc1C)OCCO2
• Canonical SMILES: Cc1cc2OCCOc2cc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H16F3NO4/c1-9-6-11-12(22-5-4-21-11)7-10(9)14(20)19-2-3-23-13(8-19)15(16,17)18/h6-7,13H,2-5,8H2,1H3
• InChIKey: COGSRDAONQISFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(7-methyl-2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0941548
• LogD (pH = 7.4): 2.094155
• Log P: 2.094155
• 摩尔折射率: 75.1232 cm^3
• 极化性: 27.918684 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.66
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 2