7-(3-methoxyphenyl)-2-(1-propyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 736441
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12nc([nH]c1CC(c1cc(OC)ccc1)CNC2=O)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1nc2c([nH]1)CC(CNC2=O)c1cccc(c1)OC
• InChI: InChI=1S/C20H23N5O2/c1-3-8-25-9-7-21-19(25)18-23-16-11-14(12-22-20(26)17(16)24-18)13-5-4-6-15(10-13)27-2/h4-7,9-10,14H,3,8,11-12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: MXABDCHECDXTDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.064991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2165976
• LogD (pH = 7.4): 2.21692
• Log P: 2.2914503
• 摩尔折射率: 123.7789 cm^3
• 极化性: 38.676373 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -5.21
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5