N-(2-fluoro-5-methylphenyl)-3-{[(1R)-2-hydroxy-1-phenylethyl]amino}propanamide

• ChemBase编号: 540622
• 分子式: C18H21FN2O2
• 平均质量: 316.3699432
• 单一同位素质量: 316.15870614
• SMILES: c1(NC(=O)CCN[C@H](c2ccccc2)CO)c(ccc(c1)C)F
• Canonical SMILES: OC[C@@H](c1ccccc1)NCCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C18H21FN2O2/c1-13-7-8-15(19)16(11-13)21-18(23)9-10-20-17(12-22)14-5-3-2-4-6-14/h2-8,11,17,20,22H,9-10,12H2,1H3,(H,21,23)/t17-/m0/s1
• InChIKey: STXMMUWIZMTKHH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-3-{[(1R)-2-hydroxy-1-phenylethyl]amino}propanamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-3-{[(1R)-2-hydroxy-1-phenylethyl]amino}propanamide
• 别名: N-(2-fluoro-5-methylphenyl)-3-{[(1R)-2-hydroxy-1-phenylethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 11.936479
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.15782373
• LogD (pH = 7.4): 1.4840833
• Log P: 2.706681
• 摩尔折射率: 89.5874 cm^3
• 极化性: 33.887737 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.47
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7