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

• ChemBase编号: 460474
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)c1noc(c1)COc1cccc2c1ccnc2)CO
• InChI: InChI=1S/C19H21N3O4S/c1-27-8-6-14(11-23)21-19(24)17-9-15(26-22-17)12-25-18-4-2-3-13-10-20-7-5-16(13)18/h2-5,7,9-10,14,23H,6,8,11-12H2,1H3,(H,21,24)/t14-/m0/s1
• InChIKey: HRDGVSPWUBPZID-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.274192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.392524
• LogD (pH = 7.4): 1.433901
• Log P: 1.4344666
• 摩尔折射率: 104.1495 cm^3
• 极化性: 40.768425 Å^3
• 极化表面积: 97.48 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: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -4.63
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 8