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

• ChemBase编号: 316075
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H24N4O2/c1-21-9-3-7-19-8-5-11(10-19)14-17-12-4-2-6-16-15(20)13(12)18-14/h11H,2-10H2,1H3,(H,16,20)(H,17,18)
• InChIKey: UMJDJNLKTVRLQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.676918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.327816
• LogD (pH = 7.4): -1.756199
• Log P: -0.46432707
• 摩尔折射率: 81.8789 cm^3
• 极化性: 30.943495 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: 0.03
• LOG S: -2.67
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5