4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 829375
• 分子式: C16H16F3NO4
• 平均质量: 343.2977496
• 单一同位素质量: 343.10314266
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H16F3NO4/c1-9-11-4-3-10(22-2)7-12(11)24-14(9)15(21)20-5-6-23-13(8-20)16(17,18)19/h3-4,7,13H,5-6,8H2,1-2H3
• InChIKey: BVPAHGNJQZLWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(6-methoxy-3-methyl-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): 2.5024757
• LogD (pH = 7.4): 2.5024757
• Log P: 2.5024757
• 摩尔折射率: 79.3476 cm^3
• 极化性: 30.3607 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: 1.39
• LOG S: -2.89
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 3