{4-[({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol

• ChemBase编号: 370020
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1nccn1c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H27N3O3/c1-21(14-19(15-23)7-11-25-12-8-19)13-18-20-9-10-22(18)16-3-5-17(24-2)6-4-16/h3-6,9-10,23H,7-8,11-15H2,1-2H3
• InChIKey: YPHOLTGFYLJQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol
• IUPAC传统名: {4-[({[1-(4-methoxyphenyl)imidazol-2-yl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol
• 别名: (4-{[{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.063407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75593543
• LogD (pH = 7.4): 0.8009146
• Log P: 1.1123188
• 摩尔折射率: 107.8056 cm^3
• 极化性: 38.608276 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.2
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 7