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

• ChemBase编号: 682330
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(Cc2ncccc2C)CC1)Cl
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCc1onc(c1)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-13-3-2-6-19-15(13)12-21-7-9-22(10-8-21)17(23)5-4-14-11-16(18)20-24-14/h2-3,6,11H,4-5,7-10,12H2,1H3
• InChIKey: LAOYIXWNHHKWKW-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)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0259724
• LogD (pH = 7.4): 1.5828974
• Log P: 1.5976467
• 摩尔折射率: 93.9466 cm^3
• 极化性: 35.502098 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.13
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5