2-({cyclopentyl[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl}amino)acetic acid

• ChemBase编号: 35611
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: C(=S)(N(Cc1cc(c(c(c1)OC)OC)OC)C1CCCC1)NCC(=O)O
• Canonical SMILES: COc1cc(CN(C(=S)NCC(=O)O)C2CCCC2)cc(c1OC)OC
• InChI: InChI=1S/C18H26N2O5S/c1-23-14-8-12(9-15(24-2)17(14)25-3)11-20(13-6-4-5-7-13)18(26)19-10-16(21)22/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,26)(H,21,22)
• InChIKey: IPIKQOUHVNUUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({cyclopentyl[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl}amino)acetic acid
• IUPAC传统名: ({cyclopentyl[(3,4,5-trimethoxyphenyl)methyl]carbamothioyl}amino)acetic acid
• 别名: 2-[[Cyclopentyl-[(3,4,5-trimethoxyphenyl)methyl]-carbamothioyl]amino]acetic acid

登记号

• MDL号: MFCD03450538
• PubChem SID: 160998918
• PubChem CID: 4369710

理论计算性质

• 极化性: 39.973267 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.6063912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3920101
• LogD (pH = 7.4): -1.0595976
• Log P: 2.2812085
• 摩尔折射率: 102.3236 cm^3

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false