4-[2-(N-ethylpropanamido)-4-methylphenoxy]thiane-4-carboxylic acid

• ChemBase编号: 724340
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: c1(N(C(=O)CC)CC)c(OC2(C(=O)O)CCSCC2)ccc(c1)C
• Canonical SMILES: CCC(=O)N(c1cc(C)ccc1OC1(CCSCC1)C(=O)O)CC
• InChI: InChI=1S/C18H25NO4S/c1-4-16(20)19(5-2)14-12-13(3)6-7-15(14)23-18(17(21)22)8-10-24-11-9-18/h6-7,12H,4-5,8-11H2,1-3H3,(H,21,22)
• InChIKey: YWGACEFLRVEJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(N-ethylpropanamido)-4-methylphenoxy]thiane-4-carboxylic acid
• IUPAC传统名: 4-[2-(N-ethylpropanamido)-4-methylphenoxy]thiane-4-carboxylic acid
• 别名: 4-{2-[ethyl(propionyl)amino]-4-methylphenoxy}tetrahydro-2H-thiopyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8534029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3962699
• LogD (pH = 7.4): -0.19013448
• Log P: 3.046907
• 摩尔折射率: 95.4943 cm^3
• 极化性: 37.083637 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.93
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 11