6-{[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 565248
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(cc(o1)CN(CC1(O)CNCCOC1)C)c1cnccc1
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C16H22N4O3/c1-20(11-16(21)10-18-5-6-22-12-16)9-14-7-15(19-23-14)13-3-2-4-17-8-13/h2-4,7-8,18,21H,5-6,9-12H2,1H3
• InChIKey: HIYKZSFDCMQWGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5917373
• LogD (pH = 7.4): -2.181802
• Log P: -0.27487773
• 摩尔折射率: 86.1785 cm^3
• 极化性: 34.73412 Å^3
• 极化表面积: 83.65 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: 7
• 质子供体: 2
• Log P: -0.97
• LOG S: 0.5
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 5