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

• ChemBase编号: 588185
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C16H20N4O/c1-20(2)10-11-5-3-6-12(9-11)15-18-13-7-4-8-17-16(21)14(13)19-15/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: JHFLSORVXPNGBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.946281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6705207
• LogD (pH = 7.4): -0.07488866
• Log P: 1.0592688
• 摩尔折射率: 94.2023 cm^3
• 极化性: 32.092213 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.29
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3