(2R)-2-[5-(5-fluoro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]propanamide

• ChemBase编号: 659079
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(n(cnc1c1ccccc1)[C@@H](C(=O)N)C)c1[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: NC(=O)[C@H](n1cnc(c1c1[nH]c2c(c1C)cc(cc2)F)c1ccccc1)C
• InChI: InChI=1S/C21H19FN4O/c1-12-16-10-15(22)8-9-17(16)25-18(12)20-19(14-6-4-3-5-7-14)24-11-26(20)13(2)21(23)27/h3-11,13,25H,1-2H3,(H2,23,27)/t13-/m1/s1
• InChIKey: LHHXWBNFYSOAPZ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[5-(5-fluoro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]propanamide
• IUPAC传统名: (2R)-2-[5-(5-fluoro-3-methyl-1H-indol-2-yl)-4-phenylimidazol-1-yl]propanamide
• 别名: (2R)-2-[5-(5-fluoro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.264706
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4231863
• LogD (pH = 7.4): 3.5907042
• Log P: 3.5934453
• 摩尔折射率: 102.3097 cm^3
• 极化性: 42.428913 Å^3
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.66
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 4