ethyl 4-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 769333
• 分子式: C20H22N4O5S
• 平均质量: 430.47748
• 单一同位素质量: 430.13109082
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H22N4O5S/c1-3-27-20(26)24-8-6-23(7-9-24)19(25)17-11-15(29-22-17)12-28-14-4-5-18-16(10-14)21-13(2)30-18/h4-5,10-11H,3,6-9,12H2,1-2H3
• InChIKey: PYUBLTNXQMANOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazole-3-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolyl)carbonyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.81863
• LogD (pH = 7.4): 1.8218
• Log P: 1.8218406
• 摩尔折射率: 109.158 cm^3
• 极化性: 42.47019 Å^3
• 极化表面积: 98.0 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: 3.04
• LOG S: -5.13
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 4