4-(2-methoxy-3-methylbenzoyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 552301
• 分子式: C14H16F3NO3
• 平均质量: 303.2769496
• 单一同位素质量: 303.10822804
• SMILES: C(=O)(c1c(c(ccc1)C)OC)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1c(C)cccc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c1-9-4-3-5-10(12(9)20-2)13(19)18-6-7-21-11(8-18)14(15,16)17/h3-5,11H,6-8H2,1-2H3
• InChIKey: RFTKDPGBULRSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-3-methylbenzoyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(2-methoxy-3-methylbenzoyl)-2-(trifluoromethyl)morpholine
• 别名: 4-(2-methoxy-3-methylbenzoyl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.423351
• LogD (pH = 7.4): 2.4233513
• Log P: 2.4233513
• 摩尔折射率: 70.629 cm^3
• 极化性: 26.04453 Å^3
• 极化表面积: 38.77 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: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.9
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3