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

• ChemBase编号: 659170
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-17(2)9-13-14(16(22)18-11-17)20-15(19-13)12-5-7-21(10-12)6-4-8-23-3/h12H,4-11H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: BWHKILHWSGDJBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.66537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5845659
• LogD (pH = 7.4): -1.0126859
• Log P: 0.27801123
• 摩尔折射率: 90.7486 cm^3
• 极化性: 34.616596 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.45
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5