4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 624433
• 分子式: C15H13ClF3NO4
• 平均质量: 363.7162296
• 单一同位素质量: 363.04852024
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H13ClF3NO4/c1-22-10-6-9(16)4-8-5-11(24-13(8)10)14(21)20-2-3-23-12(7-20)15(17,18)19/h4-6,12H,2-3,7H2,1H3
• InChIKey: JMKZCDJFZZMYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(5-chloro-7-methoxy-1-benzofuran-2-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): 2.593099
• LogD (pH = 7.4): 2.593099
• Log P: 2.593099
• 摩尔折射率: 79.1112 cm^3
• 极化性: 30.61004 Å^3
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3