2-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]benzoic acid

• ChemBase编号: 251033
• 分子式: C19H21NO5S
• 平均质量: 375.43874
• 单一同位素质量: 375.11404378
• SMILES: c1(C(=O)O)c(SCC(=O)NCCc2cc(c(cc2)OC)OC)cccc1
• Canonical SMILES: COc1cc(CCNC(=O)CSc2ccccc2C(=O)O)ccc1OC
• InChI: InChI=1S/C19H21NO5S/c1-24-15-8-7-13(11-16(15)25-2)9-10-20-18(21)12-26-17-6-4-3-5-14(17)19(22)23/h3-8,11H,9-10,12H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: BIIHWIBFBGHQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]benzoic acid
• IUPAC传统名: 2-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]benzoic acid
• 别名: 2-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-oxoethyl)thio]benzoic acid

登记号

• MDL号: MFCD06385041
• PubChem SID: 164306943
• PubChem CID: 2608782

理论计算性质

• Acid pKa: 3.394555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44744083
• LogD (pH = 7.4): -0.86406493
• Log P: 2.5402205
• 摩尔折射率: 101.3182 cm^3
• 极化性: 38.929794 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.12

产品相关信息

• 纯度: 95%