4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 638291
• 分子式: C12H18N2O4
• 平均质量: 254.28232
• 单一同位素质量: 254.12665707
• SMILES: c1(C(=O)N2CC(O)COCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCOCC(C1)O)C
• InChI: InChI=1S/C12H18N2O4/c1-3-10-13-8(2)11(18-10)12(16)14-4-5-17-7-9(15)6-14/h9,15H,3-7H2,1-2H3
• InChIKey: VKGLQAJHUHLTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.76073456
• LogD (pH = 7.4): -0.760734
• Log P: -0.7607339
• 摩尔折射率: 64.2128 cm^3
• 极化性: 24.436087 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -2.18
• LOG S: -0.5
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2