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

• ChemBase编号: 640570
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: c1(c2nc3c([nH]2)CCCNC3=O)nc2c(n1C)ccc(C(F)(F)F)c2
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C16H14F3N5O/c1-24-11-5-4-8(16(17,18)19)7-10(11)22-14(24)13-21-9-3-2-6-20-15(25)12(9)23-13/h4-5,7H,2-3,6H2,1H3,(H,20,25)(H,21,23)
• InChIKey: FMOBNAHOWRBJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-methyl-5-(trifluoromethyl)-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-5-(trifluoromethyl)-1,3-benzodiazol-2-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[1-methyl-5-(trifluoromethyl)-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: 7.465699
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3458066
• LogD (pH = 7.4): 2.1276336
• Log P: 2.3535912
• 摩尔折射率: 105.4059 cm^3
• 极化性: 31.564915 Å^3
• 极化表面积: 75.6 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: 2.55
• LOG S: -4.61
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 1