4-methyl-6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

• ChemBase编号: 14285
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: c12c(sc(n1)NC(=O)C1C(CC=C(C1)C)C(=O)O)cc(cc2)C
• Canonical SMILES: CC1=CCC(C(C1)C(=O)Nc1nc2c(s1)cc(cc2)C)C(=O)O
• InChI: InChI=1S/C17H18N2O3S/c1-9-3-5-11(16(21)22)12(7-9)15(20)19-17-18-13-6-4-10(2)8-14(13)23-17/h3-4,6,8,11-12H,5,7H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: IVCSMRNUYHKNBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• IUPAC传统名: 4-methyl-6-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
• 别名: 4-Methyl-6-(6-methyl-benzothiazol-2-ylcarbamoyl)-cyclohex-3-enecarboxylic acid

登记号

• MDL号: MFCD02227923
• PubChem SID: 160977592
• PubChem CID: 3138195

理论计算性质

• Acid pKa: 4.474479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7032292
• LogD (pH = 7.4): 0.9368197
• Log P: 3.7665398
• 摩尔折射率: 89.3469 cm^3
• 极化性: 34.713055 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 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