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

• ChemBase编号: 380392
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(cc(c1)C)F)[C@@H](C(=O)N)C
• Canonical SMILES: Cc1cc(F)cc(c1)c1n(cnc1c1ccccc1)[C@@H](C(=O)N)C
• InChI: InChI=1S/C19H18FN3O/c1-12-8-15(10-16(20)9-12)18-17(14-6-4-3-5-7-14)22-11-23(18)13(2)19(21)24/h3-11,13H,1-2H3,(H2,21,24)/t13-/m1/s1
• InChIKey: FWVFSQUVPLGZGT-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.536404
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.377979
• LogD (pH = 7.4): 3.571382
• Log P: 3.5746822
• 摩尔折射率: 91.3457 cm^3
• 极化性: 37.20455 Å^3
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.28
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 4