3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide

• ChemBase编号: 5118
• 分子式: C22H20ClN3O4S
• 平均质量: 457.9299
• 单一同位素质量: 457.08630482
• SMILES: COc1cc2ncn(c3cc(O[C@H](C)c4ccccc4Cl)c(s3)C(=O)N)c2cc1OC
• Canonical SMILES: COc1cc2c(cc1OC)ncn2c1cc(c(s1)C(=O)N)O[C@@H](c1ccccc1Cl)C
• InChI: InChI=1S/C22H20ClN3O4S/c1-12(13-6-4-5-7-14(13)23)30-19-10-20(31-21(19)22(24)27)26-11-25-15-8-17(28-2)18(29-3)9-16(15)26/h4-12H,1-3H3,(H2,24,27)/t12-/m1/s1
• InChIKey: UHCHLTQBLNUYRT-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy-1H-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
• IUPAC传统名: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-(5,6-dimethoxy-1,3-benzodiazol-1-yl)thiophene-2-carboxamide
• 别名: 5-[5,6-BIS(METHYLOXY)-1H-BENZIMIDAZOL-1-YL]-3-{[1-(2-CHLOROPHENYL)ETHYL]OXY}-2-THIOPHENECARBOXAMIDE

登记号

• PubChem SID: 160968548; 99443942
• PubChem CID: 11957417

理论计算性质

JChem

• Acid pKa: 14.13199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.567119
• LogD (pH = 7.4): 3.0865736
• Log P: 3.1024
• 摩尔折射率: 128.3161 cm^3
• 极化性: 46.625233 Å^3
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.02
• LOG S: -4.64
• 溶解度: 1.04e-02 g/l

详细说明

DrugBank - DB07471

Drug information: experimental