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

• ChemBase编号: 731047
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c12nc([nH]c1CCCNC2=O)CCCc1ccccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)CCCc1ccccc1
• InChI: InChI=1S/C16H19N3O/c20-16-15-13(9-5-11-17-16)18-14(19-15)10-4-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,20)(H,18,19)
• InChIKey: VECYNYOPMAXVTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.952979
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3978527
• LogD (pH = 7.4): 2.408815
• Log P: 2.4100351
• 摩尔折射率: 78.9226 cm^3
• 极化性: 29.74128 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.31
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4