6-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 625004
• 分子式: C12H22N4O3
• 平均质量: 270.32808
• 单一同位素质量: 270.16919058
• SMILES: n1[nH]c(cc1CNCC1(O)CNCCOC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNCC1(O)CNCCOC1
• InChI: InChI=1S/C12H22N4O3/c1-18-6-11-4-10(15-16-11)5-14-8-12(17)7-13-2-3-19-9-12/h4,13-14,17H,2-3,5-9H2,1H3,(H,15,16)
• InChIKey: XDIGNIRXNZKWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-[({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 11.772286
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -5.5935435
• LogD (pH = 7.4): -3.4281204
• Log P: -1.5764418
• 摩尔折射率: 71.5668 cm^3
• 极化性: 28.068111 Å^3
• 极化表面积: 91.43 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: 6
• 质子供体: 4
• Log P: -1.76
• LOG S: 0.57
• 极化表面积: 91.43 Å^2
• 可自由旋转的化学键: 6