6-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 457790
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: c1(c(onc1C)C)CN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1c(C)noc1C
• InChI: InChI=1S/C13H23N3O3/c1-10-12(11(2)19-15-10)6-16(3)8-13(17)7-14-4-5-18-9-13/h14,17H,4-9H2,1-3H3
• InChIKey: YHGHLQOLTCFTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.292595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8670287
• LogD (pH = 7.4): -2.5596724
• Log P: -0.6793506
• 摩尔折射率: 73.4349 cm^3
• 极化性: 28.231512 Å^3
• 极化表面积: 70.76 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.36
• LOG S: 0.57
• 极化表面积: 70.76 Å^2
• 可自由旋转的化学键: 4