2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase编号: 352480
• 分子式: C18H20FN3OS
• 平均质量: 345.4343032
• 单一同位素质量: 345.1311115
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCCc1c(ncs1)C)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCCc1scnc1C
• InChI: InChI=1S/C18H20FN3OS/c1-11-14(13-5-3-6-15(19)18(13)22-11)9-17(23)20-8-4-7-16-12(2)21-10-24-16/h3,5-6,10,22H,4,7-9H2,1-2H3,(H,20,23)
• InChIKey: VNJZVDJJJBUFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.423781
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.848722
• LogD (pH = 7.4): 2.8490539
• Log P: 2.8490582
• 摩尔折射率: 94.2437 cm^3
• 极化性: 36.49238 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.67
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6