2-{1-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-N-methylmethanethioamido}acetic acid

• ChemBase编号: 2124
• 分子式: C16H14F3NO3S
• 平均质量: 357.3474696
• 单一同位素质量: 357.06464897
• SMILES: C(F)(F)(F)c1c(OC)ccc2c(cccc12)C(=S)N(C)CC(=O)O
• Canonical SMILES: COc1ccc2c(c1C(F)(F)F)cccc2C(=S)N(CC(=O)O)C
• InChI: InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
• InChIKey: LUBHDINQXIHVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-N-methylmethanethioamido}acetic acid
• IUPAC传统名: tolrestat
• 别名: Tolrestat; 2-(6-Methoxy-N-Methyl-5-(trifluoroMethyl)naphthalene-1-carbothioaMido)acetic acid

登记号

• CAS号: 82964-04-3
• PubChem SID: 46508274; 160965578
• PubChem CID: 53359

理论计算性质

JChem

• Acid pKa: 3.9489398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7901837
• LogD (pH = 7.4): 0.16112453
• Log P: 3.348745
• 摩尔折射率: 87.8924 cm^3
• 极化性: 33.608124 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.25
• LOG S: -4.67
• 溶解度: 7.60e-03 g/l

分子性质

产品相关信息

• 纯度: 98%

详细说明

DrugBank - DB02383

Drug information: experimental