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

• ChemBase编号: 556552
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Cc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H15N3O2/c18-10-5-3-9(4-6-10)8-12-16-11-2-1-7-15-14(19)13(11)17-12/h3-6,18H,1-2,7-8H2,(H,15,19)(H,16,17)
• InChIKey: KIOSJAHUXALBKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.462603
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2111112
• LogD (pH = 7.4): 1.213809
• Log P: 1.2173326
• 摩尔折射率: 71.7015 cm^3
• 极化性: 26.751509 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 1.17
• LOG S: -1.5
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2