1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}cyclobutan-1-amine

• ChemBase编号: 567738
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: c12c(noc2CCN(C1)C(=O)C1(N)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCc2c(C1)c(no2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)12-4-2-11(3-5-12)15-13-10-24(9-6-14(13)26-23-15)16(25)17(22)7-1-8-17/h2-5H,1,6-10,22H2
• InChIKey: SEOLODLSAWWIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(trifluoromethyl)phenyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}cyclobutan-1-amine
• IUPAC传统名: 1-{3-[4-(trifluoromethyl)phenyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl}cyclobutan-1-amine
• 别名: (1-{[3-[4-(trifluoromethyl)phenyl]-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}cyclobutyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3563825
• LogD (pH = 7.4): 1.2287261
• Log P: 2.3623452
• 摩尔折射率: 89.561 cm^3
• 极化性: 34.313694 Å^3
• 极化表面积: 72.36 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: 1
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 2