N,N'-bis(4-ethoxyphenyl)ethanimidamide hydrate hydrochloride

• ChemBase编号: 106765
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: O.Cl.CCOc1ccc(N/C(=N/c2ccc(OCC)cc2)/C)cc1
• Canonical SMILES: CCOc1ccc(cc1)N/C(=N/c1ccc(cc1)OCC)/C.O.Cl
• InChI: InChI=1S/C18H22N2O2.ClH.H2O/c1-4-21-17-10-6-15(7-11-17)19-14(3)20-16-8-12-18(13-9-16)22-5-2;;/h6-13H,4-5H2,1-3H3,(H,19,20);1H;1H2
• InChIKey: YKVNPJUSRMCNMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N'-bis(4-ethoxyphenyl)ethanimidamide hydrate hydrochloride
• IUPAC传统名: N,N'-bis(4-ethoxyphenyl)ethanimidamide hydrate hydrochloride
• 别名: PHENACAINE HYDROCHLORIDE

登记号

• CAS号: 6153-19-1
• PubChem SID: 162087226
• PubChem CID: 166536

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9184375
• LogD (pH = 7.4): 2.6841846
• Log P: 3.670988
• 摩尔折射率: 92.0902 cm^3
• 极化性: 34.170967 Å^3
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05201349

MP Biomedicals Rare Chemical collection