[4-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)morpholin-3-yl]methanol

• ChemBase编号: 433794
• 分子式: C18H19N3O5S
• 平均质量: 389.42556
• 单一同位素质量: 389.10454172
• SMILES: c1(C(=O)N2C(COCC2)CO)nc(oc1)COc1cc2nc(sc2cc1)C
• Canonical SMILES: OCC1COCCN1C(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H19N3O5S/c1-11-19-14-6-13(2-3-16(14)27-11)25-10-17-20-15(9-26-17)18(23)21-4-5-24-8-12(21)7-22/h2-3,6,9,12,22H,4-5,7-8,10H2,1H3
• InChIKey: PULJYFZQSMRGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)morpholin-3-yl]methanol
• IUPAC传统名: [4-(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)morpholin-3-yl]methanol
• 别名: {4-[(2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]morpholin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.020028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65023464
• LogD (pH = 7.4): 0.65336347
• Log P: 0.6534035
• 摩尔折射率: 96.2184 cm^3
• 极化性: 38.19049 Å^3
• 极化表面积: 97.92 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: 7
• 质子供体: 1
• Log P: -1.46
• LOG S: -2.1
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 5