2-{4-[(2-methoxynaphthalen-1-yl)methyl]morpholin-3-yl}acetic acid

• ChemBase编号: 715703
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c1(CN2C(CC(=O)O)COCC2)c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CN1CCOCC1CC(=O)O)cccc2
• InChI: InChI=1S/C18H21NO4/c1-22-17-7-6-13-4-2-3-5-15(13)16(17)11-19-8-9-23-12-14(19)10-18(20)21/h2-7,14H,8-12H2,1H3,(H,20,21)
• InChIKey: JASLEKQPRWPIJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methoxynaphthalen-1-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(2-methoxynaphthalen-1-yl)methyl]morpholin-3-yl}acetic acid
• 别名: {4-[(2-methoxy-1-naphthyl)methyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5257955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3443111
• LogD (pH = 7.4): -0.55557483
• Log P: -0.3499974
• 摩尔折射率: 87.0428 cm^3
• 极化性: 35.232925 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.34
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5