N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}acetamide

• ChemBase编号: 407577
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(Cc2ccc(cc2)OCCCNC(=O)C)CCOCC1
• Canonical SMILES: CC(=O)NCCCOc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C16H24N2O3/c1-14(19)17-7-2-10-21-16-5-3-15(4-6-16)13-18-8-11-20-12-9-18/h3-6H,2,7-13H2,1H3,(H,17,19)
• InChIKey: KFHRABCGPMTGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}acetamide
• IUPAC传统名: N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}acetamide
• 别名: N-{3-[4-(4-morpholinylmethyl)phenoxy]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.707118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6152279
• LogD (pH = 7.4): 0.5393149
• Log P: 0.6202934
• 摩尔折射率: 82.3974 cm^3
• 极化性: 32.115395 Å^3
• 极化表面积: 50.8 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: 1.22
• LOG S: -0.92
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7