[5-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase编号: 498136
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(n(ccn1)C)CN(Cc1cc(c(OC(C)C)cc1)CO)CC
• Canonical SMILES: CCN(Cc1nccn1C)Cc1ccc(c(c1)CO)OC(C)C
• InChI: InChI=1S/C18H27N3O2/c1-5-21(12-18-19-8-9-20(18)4)11-15-6-7-17(23-14(2)3)16(10-15)13-22/h6-10,14,22H,5,11-13H2,1-4H3
• InChIKey: VQRSHLQPUGBAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [5-({ethyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-2-isopropoxyphenyl]methanol
• 别名: [5-({ethyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-isopropoxyphenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.671662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67665833
• LogD (pH = 7.4): 1.8937602
• Log P: 2.022658
• 摩尔折射率: 93.5869 cm^3
• 极化性: 36.040367 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.28
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8