2-(6-hydroxy-4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,4-diazepan-1-yl)propane-1,3-diol

• ChemBase编号: 511260
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: n1c(cc(o1)CN1CC(CN(C(CO)CO)CC1)O)c1cnccc1
• Canonical SMILES: OCC(N1CCN(CC(C1)O)Cc1onc(c1)c1cccnc1)CO
• InChI: InChI=1S/C17H24N4O4/c22-11-14(12-23)21-5-4-20(8-15(24)9-21)10-16-6-17(19-25-16)13-2-1-3-18-7-13/h1-3,6-7,14-15,22-24H,4-5,8-12H2
• InChIKey: GXAGUTJYBUTYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-hydroxy-4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,4-diazepan-1-yl)propane-1,3-diol
• IUPAC传统名: 2-(6-hydroxy-4-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1,4-diazepan-1-yl)propane-1,3-diol
• 别名: 2-{6-hydroxy-4-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-1,4-diazepan-1-yl}propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.311177
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.6581788
• LogD (pH = 7.4): -1.8614798
• Log P: -1.08906
• 摩尔折射率: 92.7949 cm^3
• 极化性: 37.132923 Å^3
• 极化表面积: 106.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: -1.05
• LOG S: 0.16
• 极化表面积: 106.09 Å^2
• 可自由旋转的化学键: 6