1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 477664
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1c(scc1CC(=O)N1CC(COCC1)CO)c1ccccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N2O3S/c20-10-13-9-19(6-7-22-11-13)16(21)8-15-12-23-17(18-15)14-4-2-1-3-5-14/h1-5,12-13,20H,6-11H2
• InChIKey: CJSPDEGTXBBXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
• 别名: {4-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4658511
• LogD (pH = 7.4): 1.4659985
• Log P: 1.4660003
• 摩尔折射率: 98.8434 cm^3
• 极化性: 34.91264 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.02
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4