N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 604249
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(F)cc2)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24FN3O/c1-15-19(20-11-18(23)7-8-21(20)25-15)12-22(27)24-9-4-10-26-13-16-5-2-3-6-17(16)14-26/h2-3,5-8,11,25H,4,9-10,12-14H2,1H3,(H,24,27)
• InChIKey: ZUELUAKAIGQMDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.239385
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7341915
• LogD (pH = 7.4): 2.4677398
• Log P: 3.0230575
• 摩尔折射率: 106.5888 cm^3
• 极化性: 41.432625 Å^3
• 极化表面积: 48.13 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: 2.85
• LOG S: -4.3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6