1-[6-hydroxy-4-(4-phenyl-1,3-thiazole-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 680551
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(nc(cs1)c1ccccc1)C(=O)N1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C(=O)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N3O3S/c1-12(21)19-7-8-20(10-14(22)9-19)17(23)16-18-15(11-24-16)13-5-3-2-4-6-13/h2-6,11,14,22H,7-10H2,1H3
• InChIKey: IYQWHPLAGOUUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(4-phenyl-1,3-thiazole-2-carbonyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(4-phenyl-1,3-thiazole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-[(4-phenyl-1,3-thiazol-2-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7843305
• LogD (pH = 7.4): 0.78433055
• Log P: 0.78433055
• 摩尔折射率: 90.6634 cm^3
• 极化性: 35.911983 Å^3
• 极化表面积: 73.74 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: 0.27
• LOG S: -3.26
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2