4-{3-[3-(hydroxymethyl)morpholine-4-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 637716
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C17H25NO4/c1-17(2,21)7-6-13-4-3-5-14(10-13)16(20)18-8-9-22-12-15(18)11-19/h3-5,10,15,19,21H,6-9,11-12H2,1-2H3
• InChIKey: CZAORZTVOJBCLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(hydroxymethyl)morpholine-4-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[3-(hydroxymethyl)morpholine-4-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[3-(hydroxymethyl)-4-morpholinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 14.864314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0854346
• LogD (pH = 7.4): 1.0854347
• Log P: 1.0854347
• 摩尔折射率: 85.1957 cm^3
• 极化性: 32.716423 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.49
• LOG S: -1.02
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5