methyl 4-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate

• ChemBase编号: 408494
• 分子式: C18H19N3O5S
• 平均质量: 389.42556
• 单一同位素质量: 389.10454172
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)c1noc(c1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H19N3O5S/c1-11-20-14-8-12(5-6-16(14)27-11)25-10-13-9-15(21-26-13)18(23)19-7-3-4-17(22)24-2/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,23)
• InChIKey: VXQXOCXFQQFZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate
• IUPAC传统名: methyl 4-[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,2-oxazol-3-yl)formamido]butanoate
• 别名: methyl 4-{[(5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-3-isoxazolyl)carbonyl]amino}butanoate

理论计算性质

JChem

• Acid pKa: 12.180345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6943921
• LogD (pH = 7.4): 1.6975559
• Log P: 1.6976029
• 摩尔折射率: 97.8759 cm^3
• 极化性: 38.36804 Å^3
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.38
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 8