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

• ChemBase编号: 852076
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccccc1)c1cc2n(c(=O)n(c2cc1)C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1ccc2c(c1)n(C)c(=O)n2C)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-26-17-9-8-14(11-18(17)27(2)22(26)29)20-24-16-10-15(13-6-4-3-5-7-13)12-23-21(28)19(16)25-20/h3-9,11,15H,10,12H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: QHKPTJPFTNADGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{4-oxo-7-phenyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-{4-oxo-7-phenyl-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}-1,3-benzodiazol-2-one
• 别名: 2-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-7-phenyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.403375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3448927
• LogD (pH = 7.4): 2.345389
• Log P: 2.3492026
• 摩尔折射率: 120.3948 cm^3
• 极化性: 41.672146 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.37
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 2