2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[(2R)-1-hydroxybutan-2-yl]acetamide

• ChemBase编号: 5610
• 分子式: C23H25ClN2O4
• 平均质量: 428.9086
• 单一同位素质量: 428.15028497
• SMILES: c1c(ccc2c1c(c(C)n2C(=O)c1ccc(cc1)Cl)CC(=O)N[C@@H](CO)CC)OC
• Canonical SMILES: CC[C@@H](NC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl)CO
• InChI: InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1
• InChIKey: GKJWXEORYGBJFS-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[(2R)-1-hydroxybutan-2-yl]acetamide
• IUPAC传统名: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxybutan-2-yl]acetamide
• 别名: 2-[1-(4-CHLOROBENZOYL)-5-METHOXY-2-METHYL-1H-INDOL-3-YL]-N-[(1R)-1-(HYDROXYMETHYL)PROPYL]ACETAMIDE

登记号

• PubChem SID: 160969038; 99444452
• PubChem CID: 16741227

理论计算性质

JChem

• Acid pKa: 14.629655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.195403
• LogD (pH = 7.4): 3.195403
• Log P: 3.1954033
• 摩尔折射率: 116.7646 cm^3
• 极化性: 46.01818 Å^3
• 极化表面积: 80.56 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: 3.93
• LOG S: -5.06
• 溶解度: 3.71e-03 g/l

详细说明

DrugBank - DB07981

Drug information: experimental