methyl (2S)-3-(4-hydroxyphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanoate

• ChemBase编号: 333950
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(ncc(cn1)CN[C@H](C(=O)OC)Cc1ccc(cc1)O)c1cc(ccc1)C
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(cc1)O)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O3/c1-15-4-3-5-18(10-15)21-24-13-17(14-25-21)12-23-20(22(27)28-2)11-16-6-8-19(26)9-7-16/h3-10,13-14,20,23,26H,11-12H2,1-2H3/t20-/m0/s1
• InChIKey: JNSMJXSBDTZSJI-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-(4-hydroxyphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanoate
• IUPAC传统名: methyl (2S)-3-(4-hydroxyphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanoate
• 别名: methyl (2S)-3-(4-hydroxyphenyl)-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)propanoate

理论计算性质

JChem

• Acid pKa: 9.503976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6502848
• LogD (pH = 7.4): 3.9191146
• Log P: 3.9273593
• 摩尔折射率: 118.3701 cm^3
• 极化性: 42.274807 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -2.84
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 8