1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 716387
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: c1(c(onc1C)C)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C13H22N2O3/c1-10-12(11(2)18-14-10)8-15-6-3-4-13(17,9-16)5-7-15/h16-17H,3-9H2,1-2H3
• InChIKey: VVHJZVSIMAJSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.8364315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0715365
• LogD (pH = 7.4): -1.3022122
• Log P: -0.32079157
• 摩尔折射率: 70.3347 cm^3
• 极化性: 26.63173 Å^3
• 极化表面积: 69.73 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: 2
• Log P: -0.62
• LOG S: 0.48
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3