3-{[(4,8-dimethoxynaphthalen-1-yl)methyl](methyl)amino}propane-1,2-diol

• ChemBase编号: 707780
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: c1(c2c(c(cc1)OC)cccc2OC)CN(CC(O)CO)C
• Canonical SMILES: OCC(CN(Cc1ccc(c2c1c(OC)ccc2)OC)C)O
• InChI: InChI=1S/C17H23NO4/c1-18(10-13(20)11-19)9-12-7-8-15(21-2)14-5-4-6-16(22-3)17(12)14/h4-8,13,19-20H,9-11H2,1-3H3
• InChIKey: GZOXPQOZGMLARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4,8-dimethoxynaphthalen-1-yl)methyl](methyl)amino}propane-1,2-diol
• IUPAC传统名: 3-{[(4,8-dimethoxynaphthalen-1-yl)methyl](methyl)amino}propane-1,2-diol
• 别名: 3-[[(4,8-dimethoxy-1-naphthyl)methyl](methyl)amino]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.997564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.724676
• LogD (pH = 7.4): -0.0066119498
• Log P: 1.2683399
• 摩尔折射率: 86.2321 cm^3
• 极化性: 34.84334 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.15
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7