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

• ChemBase编号: 779543
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c([nH]c(n1)Cc1c(c(OC)ccc1)OC)CC(CNC2=O)(C)C
• Canonical SMILES: COc1c(cccc1OC)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H23N3O3/c1-18(2)9-12-15(17(22)19-10-18)21-14(20-12)8-11-6-5-7-13(23-3)16(11)24-4/h5-7H,8-10H2,1-4H3,(H,19,22)(H,20,21)
• InChIKey: XPCGWFZKLNZCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(2,3-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: 9.54544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9431798
• LogD (pH = 7.4): 1.9457467
• Log P: 1.948529
• 摩尔折射率: 91.5167 cm^3
• 极化性: 34.86843 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: 2.53
• LOG S: -3.77
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 4