4-(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazol-2-yl)-3-methoxyphenol

• ChemBase编号: 537894
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c2c(cc(cc2)O)OC)n(ccn1)CC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1cc(O)ccc1c1nccn1CC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H22N2O2/c1-23-18-12-16(22)4-5-17(18)19-20-7-9-21(19)8-6-15-11-13-2-3-14(15)10-13/h2-5,7,9,12-15,22H,6,8,10-11H2,1H3/t13-,14+,15-/m1/s1
• InChIKey: DCSJEGXCAPSZLW-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazol-2-yl)-3-methoxyphenol
• IUPAC传统名: 4-(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}imidazol-2-yl)-3-methoxyphenol
• 别名: 4-(1-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1H-imidazol-2-yl)-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.246708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9626899
• LogD (pH = 7.4): 3.407692
• Log P: 3.4267056
• 摩尔折射率: 101.6888 cm^3
• 极化性: 35.3306 Å^3
• 极化表面积: 47.28 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.88
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 5