2-(3-chloro-4-hydroxyphenyl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethan-1-one

• ChemBase编号: 329758
• 分子式: C15H16ClN3O2
• 平均质量: 305.75944
• 单一同位素质量: 305.09310445
• SMILES: c12n(cnc2)CCCN(C(=O)Cc2cc(c(cc2)O)Cl)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C15H16ClN3O2/c16-13-6-11(2-3-14(13)20)7-15(21)18-4-1-5-19-10-17-8-12(19)9-18/h2-3,6,8,10,20H,1,4-5,7,9H2
• InChIKey: AOJHGVMVKLZPJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethanone
• 别名: 2-chloro-4-[2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-2-oxoethyl]phenol

理论计算性质

JChem

• Acid pKa: 7.946702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71329206
• LogD (pH = 7.4): 1.0468278
• Log P: 1.0678383
• 摩尔折射率: 81.0049 cm^3
• 极化性: 30.784786 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.55
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2