2-(2-chloro-6-methylphenoxymethyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 718270
• 分子式: C15H16ClN3O2
• 平均质量: 305.75944
• 单一同位素质量: 305.09310445
• SMILES: c12nc([nH]c1CCCNC2=O)COc1c(Cl)cccc1C
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)COc1c(C)cccc1Cl
• InChI: InChI=1S/C15H16ClN3O2/c1-9-4-2-5-10(16)14(9)21-8-12-18-11-6-3-7-17-15(20)13(11)19-12/h2,4-5H,3,6-8H2,1H3,(H,17,20)(H,18,19)
• InChIKey: YROQQDXIDCGWCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.492226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3201222
• LogD (pH = 7.4): 2.2914326
• Log P: 2.3209276
• 摩尔折射率: 80.8068 cm^3
• 极化性: 30.58219 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.63
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3