2-(4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 324135
• 分子式: C16H23NO5S
• 平均质量: 341.42252
• 单一同位素质量: 341.12969384
• SMILES: N1(Cc2c(cc(c(c2)OC)SC)OC)C(CC(=O)O)COCC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCOCC1CC(=O)O)OC
• InChI: InChI=1S/C16H23NO5S/c1-20-13-8-15(23-3)14(21-2)6-11(13)9-17-4-5-22-10-12(17)7-16(18)19/h6,8,12H,4-5,7,9-10H2,1-3H3,(H,18,19)
• InChIKey: PVTYAEOOSIHHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}morpholin-3-yl)acetic acid
• 别名: {4-[2,5-dimethoxy-4-(methylthio)benzyl]-3-morpholinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.8968027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.67643327
• LogD (pH = 7.4): -1.5349469
• Log P: -0.61631995
• 摩尔折射率: 89.8147 cm^3
• 极化性: 35.179924 Å^3
• 极化表面积: 68.23 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: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.89
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7