3-(2-amino-1,3-thiazol-4-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one

• ChemBase编号: 489128
• 分子式: C11H17N3O3S
• 平均质量: 271.33598
• 单一同位素质量: 271.09906242
• SMILES: n1c(scc1CCC(=O)N1CC(O)COCC1)N
• Canonical SMILES: OC1COCCN(C1)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C11H17N3O3S/c12-11-13-8(7-18-11)1-2-10(16)14-3-4-17-6-9(15)5-14/h7,9,15H,1-6H2,(H2,12,13)
• InChIKey: HZQLRJVUDAKVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• 别名: 4-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8259497
• LogD (pH = 7.4): -0.7656595
• Log P: -0.7648303
• 摩尔折射率: 67.5775 cm^3
• 极化性: 25.888184 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.83
• LOG S: -1.78
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3