5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 384453
• 分子式: C19H17F3N2O4
• 平均质量: 394.3444896
• 单一同位素质量: 394.11404169
• SMILES: c12c(noc2CCN(C(=O)C2=C(OCCO2)C)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O4/c1-11-17(27-9-8-26-11)18(25)24-7-6-15-14(10-24)16(23-28-15)12-2-4-13(5-3-12)19(20,21)22/h2-5H,6-10H2,1H3
• InChIKey: FOBPXRWIRFKQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9218863
• LogD (pH = 7.4): 1.9218867
• Log P: 1.9218867
• 摩尔折射率: 96.2946 cm^3
• 极化性: 35.859753 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.78
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2