2-({[(5-methylfuran-2-yl)methyl][(4-methylphenyl)methyl]carbamothioyl}amino)acetic acid

• ChemBase编号: 35610
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: C(=S)(N(Cc1oc(cc1)C)Cc1ccc(cc1)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=S)N(Cc1ccc(o1)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H20N2O3S/c1-12-3-6-14(7-4-12)10-19(17(23)18-9-16(20)21)11-15-8-5-13(2)22-15/h3-8H,9-11H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: BXZNRWLIIUTZOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-methylfuran-2-yl)methyl][(4-methylphenyl)methyl]carbamothioyl}amino)acetic acid
• IUPAC传统名: ({[(5-methylfuran-2-yl)methyl][(4-methylphenyl)methyl]carbamothioyl}amino)acetic acid
• 别名: [({(4-Methylbenzyl)[(5-methyl-2-furyl)methyl]-amino}carbonothioyl)amino]acetic acid

登记号

• MDL号: MFCD03450522
• PubChem SID: 160998917
• PubChem CID: 4185020

理论计算性质

• Acid pKa: 4.312704
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.684555
• LogD (pH = 7.4): -0.05649131
• Log P: 2.8972228
• 摩尔折射率: 93.7152 cm^3
• 极化性: 35.739338 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false