2-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-methoxyphenol

• ChemBase编号: 722053
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C16H21N3O2/c1-18-9-8-17-15(18)11-19(13-6-7-13)10-12-4-3-5-14(21-2)16(12)20/h3-5,8-9,13,20H,6-7,10-11H2,1-2H3
• InChIKey: ZGYOBFXXIDWVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-6-methoxyphenol
• 别名: 2-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.198463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36978775
• LogD (pH = 7.4): 1.6524969
• Log P: 1.8218161
• 摩尔折射率: 82.0471 cm^3
• 极化性: 31.61969 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: 1.07
• LOG S: -1.21
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6