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

• ChemBase编号: 369971
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c([nH]c(n1)Cc1cc(cc(c1)OC)OC)CC(CNC2=O)(C)C
• Canonical SMILES: COc1cc(cc(c1)OC)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2)9-14-16(17(22)19-10-18)21-15(20-14)7-11-5-12(23-3)8-13(6-11)24-4/h5-6,8H,7,9-10H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: MCCFGMOTCWGYAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.614959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9426107
• LogD (pH = 7.4): 1.9461396
• Log P: 1.948529
• 摩尔折射率: 91.5167 cm^3
• 极化性: 34.866043 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.06
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4