1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 388360
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c2n(Cc3cc4c(OCCC4)cc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C17H18N4O/c1-12-16(20-11-19-12)17-18-6-7-21(17)10-13-4-5-15-14(9-13)3-2-8-22-15/h4-7,9,11H,2-3,8,10H2,1H3,(H,19,20)
• InChIKey: CDAPFOWAOQKAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-(5-methyl-3H-imidazol-4-yl)imidazole
• 别名: 1-(3,4-dihydro-2H-chromen-6-ylmethyl)-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.184301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5290627
• LogD (pH = 7.4): 2.0737803
• Log P: 2.0873823
• 摩尔折射率: 95.4213 cm^3
• 极化性: 32.733387 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 2.93
• LOG S: -3.85
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3