4-({ethyl[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}methyl)benzamide

• ChemBase编号: 391489
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(c1ccc(CN(CC(c2cc(O)ccc2)O)CC)cc1)N
• Canonical SMILES: CCN(CC(c1cccc(c1)O)O)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H22N2O3/c1-2-20(11-13-6-8-14(9-7-13)18(19)23)12-17(22)15-4-3-5-16(21)10-15/h3-10,17,21-22H,2,11-12H2,1H3,(H2,19,23)
• InChIKey: UUVFBJJYBYAYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({ethyl[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}methyl)benzamide
• IUPAC传统名: 4-({ethyl[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}methyl)benzamide
• 别名: 4-({ethyl[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.472977
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1798607
• LogD (pH = 7.4): 0.48797464
• Log P: 1.542882
• 摩尔折射率: 90.9837 cm^3
• 极化性: 34.70061 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 3
• Log P: 1.79
• LOG S: -2.44
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 7