N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 862492
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1coc(n1)CN1CCc2c(C1)cccc2)CO
• InChI: InChI=1S/C19H25N3O3S/c1-26-9-7-16(12-23)20-19(24)17-13-25-18(21-17)11-22-8-6-14-4-2-3-5-15(14)10-22/h2-5,13,16,23H,6-12H2,1H3,(H,20,24)/t16-/m0/s1
• InChIKey: NOJATBMGFMCKQE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.33498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9001006
• LogD (pH = 7.4): 1.5145048
• Log P: 1.5321301
• 摩尔折射率: 103.9622 cm^3
• 极化性: 39.72464 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.85
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7