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

• ChemBase编号: 380498
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)Cc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H15N3O2/c1-8-4-5-9(18-8)7-11-15-10-3-2-6-14-13(17)12(10)16-11/h4-5H,2-3,6-7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: WGTPXRNPEFAGAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.251614
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.777446
• LogD (pH = 7.4): 0.77534497
• Log P: 0.7807058
• 摩尔折射率: 67.2612 cm^3
• 极化性: 24.80275 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.28
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 2