1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 825858
• 分子式: C19H20ClN5O3S
• 平均质量: 433.9118
• 单一同位素质量: 433.09753821
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H20ClN5O3S/c1-13-22-15(12-29-13)10-24-2-4-25(5-3-24)19(26)18-7-17(28-23-18)11-27-16-6-14(20)8-21-9-16/h6-9,12H,2-5,10-11H2,1H3
• InChIKey: OPWPBUNOYWTDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-[(5-{[(5-chloro-3-pyridinyl)oxy]methyl}-3-isoxazolyl)carbonyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2137715
• LogD (pH = 7.4): 1.3280647
• Log P: 1.3297313
• 摩尔折射率: 109.3906 cm^3
• 极化性: 41.528664 Å^3
• 极化表面积: 84.59 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: 7
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.68
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6