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

• ChemBase编号: 684901
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(Cc2ccc(cc2)OCCCNC(=O)COC)CCOCC1
• Canonical SMILES: COCC(=O)NCCCOc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C17H26N2O4/c1-21-14-17(20)18-7-2-10-23-16-5-3-15(4-6-16)13-19-8-11-22-12-9-19/h3-6H,2,7-14H2,1H3,(H,18,20)
• InChIKey: OTNMXIQSSVZWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}acetamide
• IUPAC传统名: 2-methoxy-N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}acetamide
• 别名: 2-methoxy-N-{3-[4-(4-morpholinylmethyl)phenoxy]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.120849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7893494
• LogD (pH = 7.4): 0.3651934
• Log P: 0.44617185
• 摩尔折射率: 88.8508 cm^3
• 极化性: 34.659252 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -0.73
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8