1-(4-{[2-(3-phenylpropyl)morpholin-4-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 673917
• 分子式: C20H25NO2S
• 平均质量: 343.483
• 单一同位素质量: 343.16060005
• SMILES: c1(scc(c1)CN1CC(OCC1)CCCc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H25NO2S/c1-16(22)20-12-18(15-24-20)13-21-10-11-23-19(14-21)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,12,15,19H,5,8-11,13-14H2,1H3
• InChIKey: YINRAARDUYVNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(3-phenylpropyl)morpholin-4-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(3-phenylpropyl)morpholin-4-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[2-(3-phenylpropyl)-4-morpholinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913758
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6526647
• LogD (pH = 7.4): 4.1179433
• Log P: 4.12871
• 摩尔折射率: 99.2077 cm^3
• 极化性: 38.46732 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.1
• LOG S: -3.62
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7