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

• ChemBase编号: 593122
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(c2n(CC3c4c(CCO3)cccc4)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C17H18N4O/c1-12-16(20-11-19-12)17-18-7-8-21(17)10-15-14-5-3-2-4-13(14)6-9-22-15/h2-5,7-8,11,15H,6,9-10H2,1H3,(H,19,20)
• InChIKey: YZTVPMOVRXHRAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.188003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2490386
• LogD (pH = 7.4): 1.7994249
• Log P: 1.8132765
• 摩尔折射率: 95.0708 cm^3
• 极化性: 32.743835 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: 2.41
• LOG S: -3.4
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3