1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide

• ChemBase编号: 5421
• 分子式: C22H21ClN4O3
• 平均质量: 424.88014
• 单一同位素质量: 424.13021823
• SMILES: c1cc(ccc1Cl)c1nc2c(o1)c(ccc2)CC[C@@H]([C@@H](O)C)n1cnc(c1)C(=O)N
• Canonical SMILES: C[C@@H]([C@@H](n1cnc(c1)C(=O)N)CCc1cccc2c1oc(n2)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1
• InChIKey: SMFRBBHLVBWHGB-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide
• IUPAC传统名: 1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide
• 别名: 1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

登记号

• PubChem SID: 160968849; 99444257
• PubChem CID: 46937091

理论计算性质

JChem

• Acid pKa: 13.881194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5301127
• LogD (pH = 7.4): 3.5342665
• Log P: 3.53432
• 摩尔折射率: 123.5373 cm^3
• 极化性: 44.889057 Å^3
• 极化表面积: 107.17 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: 3.78
• LOG S: -3.99
• 溶解度: 4.36e-02 g/l

详细说明

DrugBank - DB07786

Drug information: experimental