(3S)-3-ethyl-4-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)morpholine

• ChemBase编号: 545865
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(Cc2ccc(cc2)OCCn2cncc2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C18H25N3O2/c1-2-17-14-22-11-10-21(17)13-16-3-5-18(6-4-16)23-12-9-20-8-7-19-15-20/h3-8,15,17H,2,9-14H2,1H3/t17-/m0/s1
• InChIKey: DVVBPOILUGMXOF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)morpholine
• IUPAC传统名: (3S)-3-ethyl-4-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)morpholine
• 别名: (3S)-3-ethyl-4-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.061172497
• LogD (pH = 7.4): 2.0669835
• Log P: 2.3844953
• 摩尔折射率: 91.0217 cm^3
• 极化性: 35.391846 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 1.69
• LOG S: -1.94
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7