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

• ChemBase编号: 597432
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12n(cnc2)CCCN(C(=O)COc2cc(c(cc2)C)C)C1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C17H21N3O2/c1-13-4-5-16(8-14(13)2)22-11-17(21)19-6-3-7-20-12-18-9-15(20)10-19/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
• InChIKey: UXCVDCUFSZYLHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethylphenoxy)-1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethan-1-one
• IUPAC传统名: 2-(3,4-dimethylphenoxy)-1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}ethanone
• 别名: 8-[(3,4-dimethylphenoxy)acetyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 16.530075
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.123809
• LogD (pH = 7.4): 1.5664512
• Log P: 1.5989252
• 摩尔折射率: 85.5418 cm^3
• 极化性: 32.468052 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.73
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3