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

• ChemBase编号: 711277
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c12nc(C3(CC3)COc3ccccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1(CC1)COc1ccccc1
• InChI: InChI=1S/C17H19N3O2/c21-15-14-13(7-4-10-18-15)19-16(20-14)17(8-9-17)11-22-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,18,21)(H,19,20)
• InChIKey: CEBNAYUURIINHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0720677
• LogD (pH = 7.4): 2.0717912
• Log P: 2.075749
• 摩尔折射率: 82.9335 cm^3
• 极化性: 31.614466 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: 1.99
• LOG S: -3.07
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4