1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 513227
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c12c(noc2CCN(C(=O)C(N2CCOCC2)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C19H22ClN3O3/c1-13(22-8-10-25-11-9-22)19(24)23-7-6-17-16(12-23)18(21-26-17)14-2-4-15(20)5-3-14/h2-5,13H,6-12H2,1H3
• InChIKey: GRFYGMHXDBVMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(morpholin-4-yl)propan-1-one
• 别名: 3-(4-chlorophenyl)-5-(2-morpholin-4-ylpropanoyl)-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): 1.6647115
• LogD (pH = 7.4): 2.1062677
• Log P: 2.1161532
• 摩尔折射率: 100.1778 cm^3
• 极化性: 39.51761 Å^3
• 极化表面积: 58.81 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: 1.98
• LOG S: -3.63
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3