1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one

• ChemBase编号: 380915
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: n1c(CC(=O)N2CC(O)COCC2)c(oc1c1ccccc1)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C17H20N2O4/c1-12-15(18-17(23-12)13-5-3-2-4-6-13)9-16(21)19-7-8-22-11-14(20)10-19/h2-6,14,20H,7-11H2,1H3
• InChIKey: YATUIWBYOWYKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
• 别名: 4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.07898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9546351
• LogD (pH = 7.4): 0.95464134
• Log P: 0.9546415
• 摩尔折射率: 94.6069 cm^3
• 极化性: 33.046555 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.44
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 3