2-ethoxy-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenol

• ChemBase编号: 709029
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c12n(cnc2)CCCN(C1)Cc1cc(c(cc1)O)OCC
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H21N3O2/c1-2-21-16-8-13(4-5-15(16)20)10-18-6-3-7-19-12-17-9-14(19)11-18/h4-5,8-9,12,20H,2-3,6-7,10-11H2,1H3
• InChIKey: DKIJKMZNKYWOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenol
• IUPAC传统名: 2-ethoxy-4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenol
• 别名: 4-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-2-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.917826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8422476
• LogD (pH = 7.4): 1.0738034
• Log P: 1.448329
• 摩尔折射率: 83.0314 cm^3
• 极化性: 31.618212 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -0.85
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4