1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-[ethyl(methyl)amino]-2-methylpropan-1-one

• ChemBase编号: 365078
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c12c(noc2CCN(C(=O)C(CN(CC)C)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: CCN(CC(C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C19H24ClN3O2/c1-4-22(3)11-13(2)19(24)23-10-9-17-16(12-23)18(21-25-17)14-5-7-15(20)8-6-14/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: MDKJRQFNAUURMG-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]-3-[ethyl(methyl)amino]-2-methylpropan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-[ethyl(methyl)amino]-2-methylpropan-1-one
• 别名: 3-[3-(4-chlorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N-ethyl-N,2-dimethyl-3-oxopropan-1-amine

理论计算性质

JChem

• LogD (pH = 7.4): 0.64068997
• Log P: 2.9026964
• 摩尔折射率: 100.6319 cm^3
• 极化性: 39.541706 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5170146

Provided by Chembridge

• Log P: 2.68
• LOG S: -4.13
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0