5-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 655637
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc2n(c(=O)n(c2cc1)C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccc2c(c1)n(C)c(=O)n2C)(C)C
• InChI: InChI=1S/C18H21N5O2/c1-18(2)8-11-14(16(24)19-9-18)21-15(20-11)10-5-6-12-13(7-10)23(4)17(25)22(12)3/h5-7H,8-9H2,1-4H3,(H,19,24)(H,20,21)
• InChIKey: WGXRQDXMGLQDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 2-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-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: 8.861918
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5921985
• LogD (pH = 7.4): 1.5804808
• Log P: 1.5933995
• 摩尔折射率: 104.6979 cm^3
• 极化性: 35.850464 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.57
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 1