{4-[({[5-(2-chlorophenyl)furan-2-yl]methyl}(methyl)amino)methyl]oxan-4-yl}methanol

• ChemBase编号: 574625
• 分子式: C19H24ClNO3
• 平均质量: 349.85176
• 单一同位素质量: 349.14447131
• SMILES: c1(oc(cc1)CN(CC1(CO)CCOCC1)C)c1c(Cl)cccc1
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1ccc(o1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H24ClNO3/c1-21(13-19(14-22)8-10-23-11-9-19)12-15-6-7-18(24-15)16-4-2-3-5-17(16)20/h2-7,22H,8-14H2,1H3
• InChIKey: UXVWUJTTZABENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.063408
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44236588
• LogD (pH = 7.4): 1.2212822
• Log P: 2.6651769
• 摩尔折射率: 96.2764 cm^3
• 极化性: 38.699818 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: 3.13
• LOG S: -3.42
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 6