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

• ChemBase编号: 489639
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c12nc([nH]c1CCCNC2=O)C1Oc2c(CC1)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O2/c20-16-14-11(5-3-9-17-16)18-15(19-14)13-8-7-10-4-1-2-6-12(10)21-13/h1-2,4,6,13H,3,5,7-9H2,(H,17,20)(H,18,19)
• InChIKey: AIIJXCLKULGWHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.413622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8990605
• LogD (pH = 7.4): 1.8648261
• Log P: 1.899875
• 摩尔折射率: 78.6167 cm^3
• 极化性: 29.77497 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -2.97
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 1