N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 468164
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: C(=O)(C1(COC)CCC1)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: COCC1(CCC1)C(=O)N(CC(c1cccc(c1)O)O)CC
• InChI: InChI=1S/C17H25NO4/c1-3-18(16(21)17(12-22-2)8-5-9-17)11-15(20)13-6-4-7-14(19)10-13/h4,6-7,10,15,19-20H,3,5,8-9,11-12H2,1-2H3
• InChIKey: QGWHXKPSRQIADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.361599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7071196
• LogD (pH = 7.4): 1.7024885
• Log P: 1.7071792
• 摩尔折射率: 84.591 cm^3
• 极化性: 32.98637 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 1.15
• LOG S: -1.84
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7