6-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 575242
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n[nH]c2c1CCCCC2)CN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H28N4O2/c1-20(11-16(21)10-17-7-8-22-12-16)9-15-13-5-3-2-4-6-14(13)18-19-15/h17,21H,2-12H2,1H3,(H,18,19)
• InChIKey: QSQOVMOTCOUQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}(methyl)amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-{[(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)(methyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 1.21
• LOG S: -0.38
• 极化表面积: 73.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.289262
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0222328
• LogD (pH = 7.4): -1.1445315
• Log P: 0.6717449
• 摩尔折射率: 87.5316 cm^3
• 极化性: 33.828217 Å^3
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 4