N-tert-butyl-2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 790413
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(Cc2ccc(OCC(=O)NC(C)(C)C)cc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(cc1)OCC(=O)NC(C)(C)C
• InChI: InChI=1S/C20H32N2O4/c1-19(2,3)21-18(24)14-26-17-7-5-16(6-8-17)13-22-11-4-9-20(25,15-23)10-12-22/h5-8,23,25H,4,9-15H2,1-3H3,(H,21,24)
• InChIKey: WYDAKTVTXFNCHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: N-tert-butyl-2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide
• 别名: N-(tert-butyl)-2-(4-{[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.801713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2129645
• LogD (pH = 7.4): -0.49297664
• Log P: 0.7747367
• 摩尔折射率: 102.2238 cm^3
• 极化性: 40.03126 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.4
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7