3-[methyl({8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl})amino]propane-1,2-diol

• ChemBase编号: 794147
• 分子式: C17H19NO3
• 平均质量: 285.33766
• 单一同位素质量: 285.13649347
• SMILES: c12oc3c(c1cccc2CN(CC(O)CO)C)cccc3
• Canonical SMILES: OCC(CN(Cc1cccc2c1oc1c2cccc1)C)O
• InChI: InChI=1S/C17H19NO3/c1-18(10-13(20)11-19)9-12-5-4-7-15-14-6-2-3-8-16(14)21-17(12)15/h2-8,13,19-20H,9-11H2,1H3
• InChIKey: COJSIYVXJOYBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl})amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl({8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl})amino]propane-1,2-diol
• 别名: 3-[(dibenzo[b,d]furan-4-ylmethyl)(methyl)amino]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.997579
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3200072
• LogD (pH = 7.4): 0.35259157
• Log P: 1.7722069
• 摩尔折射率: 82.0243 cm^3
• 极化性: 34.24759 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.83
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 5