4-{4-[(2-ethylmorpholin-4-yl)methyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 742491
• 分子式: C18H29NO2
• 平均质量: 291.42836
• 单一同位素质量: 291.21982917
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CC(OCC1)CC
• Canonical SMILES: CCC1OCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H29NO2/c1-4-17-14-19(11-12-21-17)13-16-7-5-15(6-8-16)9-10-18(2,3)20/h5-8,17,20H,4,9-14H2,1-3H3
• InChIKey: DKGUYFMOZSAHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-ethylmorpholin-4-yl)methyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[(2-ethylmorpholin-4-yl)methyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-{4-[(2-ethyl-4-morpholinyl)methyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.235471
• LogD (pH = 7.4): 2.9011064
• Log P: 3.2982714
• 摩尔折射率: 87.8469 cm^3
• 极化性: 34.467888 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -2.5
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6