4-(1-{[4-(dimethylamino)oxan-4-yl]methyl}-1H-imidazol-2-yl)-2-(prop-2-en-1-yl)phenol

• ChemBase编号: 717131
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CC=C)CC1(N(C)C)CCOCC1
• Canonical SMILES: C=CCc1cc(ccc1O)c1nccn1CC1(CCOCC1)N(C)C
• InChI: InChI=1S/C20H27N3O2/c1-4-5-16-14-17(6-7-18(16)24)19-21-10-11-23(19)15-20(22(2)3)8-12-25-13-9-20/h4,6-7,10-11,14,24H,1,5,8-9,12-13,15H2,2-3H3
• InChIKey: JHGSPCVCOZDXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(dimethylamino)oxan-4-yl]methyl}-1H-imidazol-2-yl)-2-(prop-2-en-1-yl)phenol
• IUPAC传统名: 4-(1-{[4-(dimethylamino)oxan-4-yl]methyl}imidazol-2-yl)-2-(prop-2-en-1-yl)phenol
• 别名: 2-allyl-4-(1-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-1H-imidazol-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.900047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1675559
• LogD (pH = 7.4): 0.47138032
• Log P: 1.692624
• 摩尔折射率: 111.6635 cm^3
• 极化性: 39.441883 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.19
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6