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

• ChemBase编号: 469066
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12nc(c3nc(no3)Cc3ccccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1onc(n1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C18H19N5O2/c1-18(2)9-12-14(16(24)19-10-18)22-15(20-12)17-21-13(23-25-17)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: HTGCJQWJYBVOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3-benzyl-1,2,4-oxadiazol-5-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: 5.666936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6130567
• LogD (pH = 7.4): 1.9933956
• Log P: 2.7987995
• 摩尔折射率: 114.4571 cm^3
• 极化性: 34.57525 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.61
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 3