2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase编号: 699618
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C1(CC(=O)N(Cc2cc(no2)c2cnccc2)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1onc(c1)c1cccnc1)C)C1CCCC1
• InChI: InChI=1S/C21H27N5O3/c1-25(14-17-11-18(24-29-17)15-5-4-8-22-13-15)20(27)12-19-21(28)23-9-10-26(19)16-6-2-3-7-16/h4-5,8,11,13,16,19H,2-3,6-7,9-10,12,14H2,1H3,(H,23,28)
• InChIKey: STXCOPRVSRCDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.923001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2464732
• LogD (pH = 7.4): 0.3609305
• Log P: 0.6598479
• 摩尔折射率: 107.9201 cm^3
• 极化性: 42.79749 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6