3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 763921
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(c2ncccc2C)CC1)Cl
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-12-3-2-6-18-16(12)21-9-7-20(8-10-21)15(22)5-4-13-11-14(17)19-23-13/h2-3,6,11H,4-5,7-10H2,1H3
• InChIKey: ANYCOMSVLJZBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-(3-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1181288
• LogD (pH = 7.4): 2.1622117
• Log P: 2.2772794
• 摩尔折射率: 90.6682 cm^3
• 极化性: 33.300453 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.62
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4