benzyldimethyl(2-phenoxyethyl)azanium 3-hydroxynaphthalene-2-carboxylate

• ChemBase编号: 130749
• 分子式: C28H29NO4
• 平均质量: 443.53416
• 单一同位素质量: 443.20965841
• SMILES: C[N+](C)(CCOc1ccccc1)Cc1ccccc1.c1ccc2cc(c(cc2c1)C(=O)[O-])O
• Canonical SMILES: C[N+](Cc1ccccc1)(CCOc1ccccc1)C.[O-]C(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-14-19-17-11-7-4-8-12-17;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h3-12H,13-15H2,1-2H3;1-6,12H,(H,13,14)/q+1;/p-1
• InChIKey: PMPQCPQAHTXCDK-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: benzyldimethyl(2-phenoxyethyl)azanium 3-hydroxynaphthalene-2-carboxylate
• IUPAC传统名: bephenium hydroxynaphthoate 3-hydroxy-2-naphthoate; 3-hydroxy-2-naphthoate bephenium hydroxynaphthoate
• 别名: 羟萘苄芬宁; 羟萘酸苄酚宁; bephenium hydroxynaphthoate; Bephenium hydroxynaphthoate

登记号

• CAS号: 3818-50-6
• EC号: 223-306-8
• MDL号: MFCD00078960
• PubChem SID: 162225027
• PubChem CID: 54678490

理论计算性质

• Acid pKa: 18.333492
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.60364443
• LogD (pH = 7.4): -0.60364443
• Log P: -0.60364443
• 摩尔折射率: 91.0665 cm^3
• 极化性: 31.315454 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3

药理学性质

• 作用靶点: Others

产品相关信息

• 级别: analytical standard
• 成盐信息: hydroxynaphthoa