2-(1-benzylpyrrolidin-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 766455
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O/c23-18-16-15(7-4-9-19-18)20-17(21-16)14-8-10-22(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,19,23)(H,20,21)
• InChIKey: QCMFCSYDHJBMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzylpyrrolidin-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1-benzylpyrrolidin-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-benzylpyrrolidin-3-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.679944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6672223
• LogD (pH = 7.4): -0.15669785
• Log P: 1.1869812
• 摩尔折射率: 90.5826 cm^3
• 极化性: 34.295643 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.57
• LOG S: -2.8
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3