(4-{[methyl({[3-(5-methylfuran-2-yl)phenyl]methyl})amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 590127
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: c1(oc(cc1)C)c1cc(CN(CC2(CO)CCOCC2)C)ccc1
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1cccc(c1)c1ccc(o1)C)C
• InChI: InChI=1S/C20H27NO3/c1-16-6-7-19(24-16)18-5-3-4-17(12-18)13-21(2)14-20(15-22)8-10-23-11-9-20/h3-7,12,22H,8-11,13-15H2,1-2H3
• InChIKey: ZNWJZXNWAWMZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl({[3-(5-methylfuran-2-yl)phenyl]methyl})amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl({[3-(5-methylfuran-2-yl)phenyl]methyl})amino]methyl}oxan-4-yl)methanol
• 别名: [4-({methyl[3-(5-methyl-2-furyl)benzyl]amino}methyl)tetrahydro-2H-pyran-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92798674
• LogD (pH = 7.4): 0.5901081
• Log P: 2.3406925
• 摩尔折射率: 96.7438 cm^3
• 极化性: 38.605686 Å^3
• 极化表面积: 45.84 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: 3.12
• LOG S: -3.26
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 6