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

• ChemBase编号: 476574
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-16(2)8-12-13(15(21)17-10-16)19-14(18-12)11-4-5-20(9-11)6-7-22-3/h11H,4-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: XFTVTQAQOFJZGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.65767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2945023
• LogD (pH = 7.4): -0.5420598
• Log P: 0.40537718
• 摩尔折射率: 85.8832 cm^3
• 极化性: 32.779514 Å^3
• 极化表面积: 70.25 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: 0.86
• LOG S: -2.17
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4