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

• ChemBase编号: 414196
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12nc([nH]c1CCCNC2=O)C1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2/c22-16-15-14(7-4-10-19-16)20-17(21-15)18(8-11-23-12-9-18)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,19,22)(H,20,21)
• InChIKey: ILSCUTBTQOLSNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.303716
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.794282
• LogD (pH = 7.4): 1.7926205
• Log P: 1.7973821
• 摩尔折射率: 98.8398 cm^3
• 极化性: 33.46401 Å^3
• 极化表面积: 67.01 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: 1.32
• LOG S: -2.6
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 2