2-(1-methyl-1H-imidazol-2-yl)-1-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-imidazole

• ChemBase编号: 315582
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(C2c3c(OC(C2)(C)C)ccc(c3)C)ccn1)c1n(ccn1)C
• Canonical SMILES: Cc1ccc2c(c1)C(CC(O2)(C)C)n1ccnc1c1nccn1C
• InChI: InChI=1S/C19H22N4O/c1-13-5-6-16-14(11-13)15(12-19(2,3)24-16)23-10-8-21-18(23)17-20-7-9-22(17)4/h5-11,15H,12H2,1-4H3
• InChIKey: KVEVTXLGSAVESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-(2,2,6-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)-1H-imidazole
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-1-(2,2,6-trimethyl-3,4-dihydro-1-benzopyran-4-yl)imidazole
• 别名: 1-methyl-1'-(2,2,6-trimethyl-3,4-dihydro-2H-chromen-4-yl)-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1936414
• LogD (pH = 7.4): 3.3098075
• Log P: 3.31155
• 摩尔折射率: 114.5686 cm^3
• 极化性: 35.74241 Å^3
• 极化表面积: 44.87 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: 0
• Log P: 4.12
• LOG S: -5.07
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 2