2-(furan-3-yl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

• ChemBase编号: 473689
• 分子式: C13H16N2O3S
• 平均质量: 280.34274
• 单一同位素质量: 280.08816338
• SMILES: c1(C(C(=O)O)N(CCc2c(ncs2)C)C)cocc1
• Canonical SMILES: CN(C(c1cocc1)C(=O)O)CCc1scnc1C
• InChI: InChI=1S/C13H16N2O3S/c1-9-11(19-8-14-9)3-5-15(2)12(13(16)17)10-4-6-18-7-10/h4,6-8,12H,3,5H2,1-2H3,(H,16,17)
• InChIKey: AUIXDIDYAJASDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-3-yl)-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid
• IUPAC传统名: furan-3-yl({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino})acetic acid
• 别名: 3-furyl{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 0.71609277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0496732
• LogD (pH = 7.4): -1.0564443
• Log P: -1.0491889
• 摩尔折射率: 72.006 cm^3
• 极化性: 27.55291 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.83
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6