4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 355356
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1sc(nc1c1ccccc1)C
• InChI: InChI=1S/C16H18N2O3S/c1-11-17-14(12-5-3-2-4-6-12)15(22-11)16(20)18-7-8-21-10-13(19)9-18/h2-6,13,19H,7-10H2,1H3
• InChIKey: WVIGLBZASSMAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.369762
• LogD (pH = 7.4): 1.3697752
• Log P: 1.3697754
• 摩尔折射率: 84.1642 cm^3
• 极化性: 33.461693 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.47
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2