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

• ChemBase编号: 619597
• 分子式: C12H17NO3S
• 平均质量: 255.33328
• 单一同位素质量: 255.09291441
• SMILES: N1(Cc2c(ccs2)C)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1sccc1C
• InChI: InChI=1S/C12H17NO3S/c1-9-2-5-17-11(9)7-13-3-4-16-8-10(13)6-12(14)15/h2,5,10H,3-4,6-8H2,1H3,(H,14,15)
• InChIKey: VWFQTLUJISHEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl}acetic acid
• IUPAC传统名: {4-[(3-methylthiophen-2-yl)methyl]morpholin-3-yl}acetic acid
• 别名: {4-[(3-methyl-2-thienyl)methyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.0805287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71097904
• LogD (pH = 7.4): -0.80927277
• Log P: -0.7049947
• 摩尔折射率: 66.0605 cm^3
• 极化性: 25.678267 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.04
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4