2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}naphthalen-1-ol

• ChemBase编号: 756557
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)c(c2c(cc1)cccc2)O
• Canonical SMILES: O=C(c1ccc2c(c1O)cccc2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C18H17N3O2/c22-17-15-5-2-1-4-13(15)6-7-16(17)18(23)20-8-3-9-21-12-19-10-14(21)11-20/h1-2,4-7,10,12,22H,3,8-9,11H2
• InChIKey: SQPKJZCAGVARFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}naphthalen-1-ol
• IUPAC传统名: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}naphthalen-1-ol
• 别名: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-1-naphthol

理论计算性质

JChem

• Acid pKa: 7.802156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7679279
• LogD (pH = 7.4): 2.0637987
• Log P: 2.104999
• 摩尔折射率: 88.5989 cm^3
• 极化性: 34.31567 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.9
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 1