6-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 614253
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: n1c(N2CCN(CC3(O)CNCCOC3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)CC1(O)CNCCOC1
• InChI: InChI=1S/C15H25N5O3/c1-22-13-2-3-17-14(18-13)20-7-5-19(6-8-20)11-15(21)10-16-4-9-23-12-15/h2-3,16,21H,4-12H2,1H3
• InChIKey: MNZMDRGCPZSWDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.2924795
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.0044737
• LogD (pH = 7.4): -1.9970424
• Log P: -0.16899891
• 摩尔折射率: 87.5747 cm^3
• 极化性: 33.562096 Å^3
• 极化表面积: 82.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.9
• LOG S: 0.21
• 极化表面积: 82.98 Å^2
• 可自由旋转的化学键: 4