2-(4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}morpholin-2-yl)ethan-1-amine

• ChemBase编号: 824948
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: c1(cc(c(cc1OCC)C)CN1CC(OCC1)CCN)C(C)C
• Canonical SMILES: NCCC1OCCN(C1)Cc1cc(C(C)C)c(cc1C)OCC
• InChI: InChI=1S/C19H32N2O2/c1-5-22-19-10-15(4)16(11-18(19)14(2)3)12-21-8-9-23-17(13-21)6-7-20/h10-11,14,17H,5-9,12-13,20H2,1-4H3
• InChIKey: FZJWKAWMANXESU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}morpholin-2-yl)ethan-1-amine
• IUPAC传统名: 2-{4-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]morpholin-2-yl}ethanamine
• 别名: 2-[4-(4-ethoxy-5-isopropyl-2-methylbenzyl)morpholin-2-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8353914
• LogD (pH = 7.4): 0.17289814
• Log P: 2.9764524
• 摩尔折射率: 96.6044 cm^3
• 极化性: 37.81507 Å^3
• 极化表面积: 47.72 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: 1
• Log P: 2.96
• LOG S: -3.06
• 极化表面积: 47.72 Å^2
• 可自由旋转的化学键: 7