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

• ChemBase编号: 779803
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cccc(c1)N1CCCC1
• InChI: InChI=1S/C17H20N4O/c22-17-15-14(7-4-8-18-17)19-16(20-15)12-5-3-6-13(11-12)21-9-1-2-10-21/h3,5-6,11H,1-2,4,7-10H2,(H,18,22)(H,19,20)
• InChIKey: LUVHNCVLJVHNFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.878284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.01182
• LogD (pH = 7.4): 2.088445
• Log P: 2.102105
• 摩尔折射率: 97.6292 cm^3
• 极化性: 32.817818 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.48
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2