4-methyl-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}azepan-4-ol

• ChemBase编号: 380911
• 分子式: C19H25NO2
• 平均质量: 299.4073
• 单一同位素质量: 299.18852905
• SMILES: c1(oc(cc1)C)c1c(CN2CCC(O)(CCC2)C)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCCC(CC1)(C)O
• InChI: InChI=1S/C19H25NO2/c1-15-8-9-18(22-15)17-7-4-3-6-16(17)14-20-12-5-10-19(2,21)11-13-20/h3-4,6-9,21H,5,10-14H2,1-2H3
• InChIKey: APFZUJYVPMKFPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}azepan-4-ol
• IUPAC传统名: 4-methyl-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}azepan-4-ol
• 别名: 4-methyl-1-[2-(5-methyl-2-furyl)benzyl]azepan-4-ol

理论计算性质

JChem

• Acid pKa: 15.017537
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.42009795
• LogD (pH = 7.4): 0.9391732
• Log P: 2.9376748
• 摩尔折射率: 90.2846 cm^3
• 极化性: 36.099873 Å^3
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.31
• 极化表面积: 36.61 Å^2
• 可自由旋转的化学键: 3