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

• ChemBase编号: 491713
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c12nc(c3nc(on3)C3CCCC3)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1noc(n1)C1CCCC1
• InChI: InChI=1S/C21H23N5O3/c1-28-15-8-4-7-13(9-15)14-10-16-17(20(27)22-11-14)24-18(23-16)19-25-21(29-26-19)12-5-2-3-6-12/h4,7-9,12,14H,2-3,5-6,10-11H2,1H3,(H,22,27)(H,23,24)
• InChIKey: ITJPFEGMRMUNLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.6672215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0507927
• LogD (pH = 7.4): 2.514699
• Log P: 3.0752678
• 摩尔折射率: 128.6223 cm^3
• 极化性: 39.987812 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 2.87
• LOG S: -5.79
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4