N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 397455
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)CO
• InChI: InChI=1S/C20H26N2O4S/c1-27-9-8-16(12-23)21-20(24)19-11-18(26-22-19)13-25-17-7-6-14-4-2-3-5-15(14)10-17/h6-7,10-11,16,23H,2-5,8-9,12-13H2,1H3,(H,21,24)/t16-/m0/s1
• InChIKey: IRMNZNMIYKGZRT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.274194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1149163
• LogD (pH = 7.4): 3.1149113
• Log P: 3.1149166
• 摩尔折射率: 107.3384 cm^3
• 极化性: 40.660686 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -5.47
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 8