2-{[3-(propan-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 570722
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1cc(OC(C)C)ccc1
• Canonical SMILES: CC(Oc1cccc(c1)Cc1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C17H21N3O2/c1-11(2)22-13-6-3-5-12(9-13)10-15-19-14-7-4-8-18-17(21)16(14)20-15/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: LQXUWYWDIKLHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(propan-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(3-isopropoxyphenyl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-isopropoxybenzyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.635365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.130549
• LogD (pH = 7.4): 2.134324
• Log P: 2.1366096
• 摩尔折射率: 85.3512 cm^3
• 极化性: 32.336113 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.6
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4