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

• ChemBase编号: 527397
• 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(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCC(C1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C18H22N4O/c1-12-4-6-14(7-5-12)22-10-8-13(11-22)17-20-15-3-2-9-19-18(23)16(15)21-17/h4-7,13H,2-3,8-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: WRTATQHUYZHOAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.662863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.204139
• LogD (pH = 7.4): 2.285819
• Log P: 2.2890642
• 摩尔折射率: 91.5097 cm^3
• 极化性: 33.835598 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: 2.4
• LOG S: -3.51
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2