6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1,4-oxazepan-6-ol

• ChemBase编号: 835370
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c12n(cnc2)CCCN(C1)CC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCOC1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C13H22N4O2/c18-13(8-14-2-5-19-10-13)9-16-3-1-4-17-11-15-6-12(17)7-16/h6,11,14,18H,1-5,7-10H2
• InChIKey: JCFIKQNWPIVKQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1,4-oxazepan-6-ol
• 别名: 6-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.29198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.7254114
• LogD (pH = 7.4): -3.4117768
• Log P: -1.4611856
• 摩尔折射率: 72.8771 cm^3
• 极化性: 28.396166 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: 0.58
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 2