4-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,4-oxazepan-6-ol

• ChemBase编号: 747401
• 分子式: C11H17N3O3S
• 平均质量: 271.33598
• 单一同位素质量: 271.09906242
• SMILES: c1(C(=O)N2CC(O)COCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCOCC(C1)O)C
• InChI: InChI=1S/C11H17N3O3S/c1-7-9(18-11(12-2)13-7)10(16)14-3-4-17-6-8(15)5-14/h8,15H,3-6H2,1-2H3,(H,12,13)
• InChIKey: HKPGYQTYLKMGMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.070836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49815476
• LogD (pH = 7.4): -0.49796912
• Log P: -0.49796665
• 摩尔折射率: 69.2179 cm^3
• 极化性: 25.62671 Å^3
• 极化表面积: 74.69 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: 2
• Log P: -1.94
• LOG S: -0.83
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 2