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

• ChemBase编号: 519858
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(n2cncc2)cccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccccc1n1cncc1
• InChI: InChI=1S/C16H15N5O/c22-16-14-12(5-3-7-18-16)19-15(20-14)11-4-1-2-6-13(11)21-9-8-17-10-21/h1-2,4,6,8-10H,3,5,7H2,(H,18,22)(H,19,20)
• InChIKey: YECUQTMENKVZPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.753329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8764374
• LogD (pH = 7.4): 1.3043097
• Log P: 1.351428
• 摩尔折射率: 103.608 cm^3
• 极化性: 32.13115 Å^3
• 极化表面积: 75.6 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: 1.61
• LOG S: -3.42
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2