(4-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]methyl}oxan-4-yl)methanol

• ChemBase编号: 455682
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc2c(OCCO2)cc1)CC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)Cn1cnc(c1c1ccc2c(c1)OCCO2)c1ccccc1
• InChI: InChI=1S/C24H26N2O4/c27-16-24(8-10-28-11-9-24)15-26-17-25-22(18-4-2-1-3-5-18)23(26)19-6-7-20-21(14-19)30-13-12-29-20/h1-7,14,17,27H,8-13,15-16H2
• InChIKey: YACJDVOCCPGFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylimidazol-1-yl]methyl}oxan-4-yl)methanol
• 别名: (4-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenyl-1H-imidazol-1-yl]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.053744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4645276
• LogD (pH = 7.4): 2.706425
• Log P: 2.7109032
• 摩尔折射率: 114.1111 cm^3
• 极化性: 46.75186 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.53
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 5