dimethyl({8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ylmethyl})amine; ethanesulfonic acid

• ChemBase编号: 110289
• 分子式: C17H21NO4S
• 平均质量: 335.41794
• 单一同位素质量: 335.11912916
• SMILES: CCS(=O)(=O)O.CN(C)Cc1ccc2oc3c(cccc3)c2c1
• Canonical SMILES: CN(Cc1ccc2c(c1)c1ccccc1o2)C.CCS(=O)(=O)O
• InChI: InChI=1S/C15H15NO.C2H6O3S/c1-16(2)10-11-7-8-15-13(9-11)12-5-3-4-6-14(12)17-15;1-2-6(3,4)5/h3-9H,10H2,1-2H3;2H2,1H3,(H,3,4,5)
• InChIKey: VZNHIROYPCDREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ylmethyl})amine; ethanesulfonic acid
• IUPAC传统名: dimethyl({8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-4-ylmethyl})amine; ethanesulfonic acid
• 别名: 2-DIMETHYLAMINOMETHYLDIBENZOFURAN ETHANESULFONATE

登记号

• PubChem SID: 162106361
• PubChem CID: 25021569

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.029884528
• LogD (pH = 7.4): 1.6244054
• Log P: 3.092644
• 摩尔折射率: 69.7695 cm^3
• 极化性: 29.463284 Å^3
• 极化表面积: 16.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05214453

MP Biomedicals Rare Chemical collection