4-[(dimethylamino)methyl]-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]azepan-4-ol

• ChemBase编号: 414178
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: c1(onc(c1)CC)CN1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CCc1noc(c1)CN1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C15H27N3O2/c1-4-13-10-14(20-16-13)11-18-8-5-6-15(19,7-9-18)12-17(2)3/h10,19H,4-9,11-12H2,1-3H3
• InChIKey: UJSAQHNZLFRTHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.370422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.214677
• LogD (pH = 7.4): -2.122703
• Log P: 0.80893064
• 摩尔折射率: 81.4162 cm^3
• 极化性: 31.270475 Å^3
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -0.41
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 5