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

• ChemBase编号: 650627
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)nc2c(n1C)cccc2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C15H15N5O/c1-20-11-7-3-2-5-9(11)18-14(20)13-17-10-6-4-8-16-15(21)12(10)19-13/h2-3,5,7H,4,6,8H2,1H3,(H,16,21)(H,17,19)
• InChIKey: GCAIMHZUOJOHIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4658284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4656929
• LogD (pH = 7.4): 1.2498149
• Log P: 1.4757427
• 摩尔折射率: 99.4322 cm^3
• 极化性: 30.450588 Å^3
• 极化表面积: 75.6 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: 2.38
• LOG S: -3.29
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 1