(2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-(1,3-thiazol-4-yl)propanamide

• ChemBase编号: 734241
• 分子式: C21H22FN3O2S
• 平均质量: 399.4816832
• 单一同位素质量: 399.14167618
• SMILES: N(C(=O)[C@H](Cc1ncsc1)N)(Cc1cc(F)ccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)[C@H](Cc1cscn1)N)Cc1cccc(c1)F
• InChI: InChI=1S/C21H22FN3O2S/c1-27-19-7-5-15(6-8-19)11-25(12-16-3-2-4-17(22)9-16)21(26)20(23)10-18-13-28-14-24-18/h2-9,13-14,20H,10-12,23H2,1H3/t20-/m0/s1
• InChIKey: OUVRIUOILJVMCW-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-(1,3-thiazol-4-yl)propanamide
• IUPAC传统名: (2S)-2-amino-N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-(1,3-thiazol-4-yl)propanamide
• 别名: (2S)-2-amino-N-(3-fluorobenzyl)-N-(4-methoxybenzyl)-3-(1,3-thiazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6476232
• LogD (pH = 7.4): 2.325667
• Log P: 2.8406177
• 摩尔折射率: 107.2673 cm^3
• 极化性: 41.414368 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -4.08
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 8