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

• ChemBase编号: 337770
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c12c(noc1CCN(C2)CC(=O)N1CCN(CC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)CN1CCc2c(C1)c(no2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-22-8-10-24(11-9-22)18(25)13-23-7-6-17-16(12-23)19(21-26-17)14-2-4-15(20)5-3-14/h2-5H,6-13H2,1H3
• InChIKey: NNCUSXBOWLLFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
• 别名: 3-(4-chlorophenyl)-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-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): -0.93662804
• LogD (pH = 7.4): 1.3813741
• Log P: 1.6130089
• 摩尔折射率: 102.6595 cm^3
• 极化性: 40.265495 Å^3
• 极化表面积: 52.82 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: 1.79
• LOG S: -3.46
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3