N-(2,5-di-tert-butylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide

• ChemBase编号: 646782
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N1C(COCC1)CO)Nc1c(ccc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: OCC1COCCN1C(=O)Nc1cc(ccc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-19(2,3)14-7-8-16(20(4,5)6)17(11-14)21-18(24)22-9-10-25-13-15(22)12-23/h7-8,11,15,23H,9-10,12-13H2,1-6H3,(H,21,24)
• InChIKey: PDFSTTKHFZGGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-di-tert-butylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide
• IUPAC传统名: N-(2,5-di-tert-butylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide
• 别名: N-(2,5-di-tert-butylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.291059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5660398
• LogD (pH = 7.4): 3.5660393
• Log P: 3.56604
• 摩尔折射率: 101.7599 cm^3
• 极化性: 38.86555 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4