4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 415226
• 分子式: C18H20F3NO4
• 平均质量: 371.3509096
• 单一同位素质量: 371.13444279
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3NO4/c1-12-16(26-8-7-24-12)17(23)22-5-6-25-15(11-22)10-13-3-2-4-14(9-13)18(19,20)21/h2-4,9,15H,5-8,10-11H2,1H3
• InChIKey: YLZZMUVVPIXVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.923005
• LogD (pH = 7.4): 1.9230053
• Log P: 1.9230053
• 摩尔折射率: 90.2906 cm^3
• 极化性: 33.360092 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.67
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 3