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

• ChemBase编号: 595697
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N[C@H](CO)CC
• Canonical SMILES: CC[C@H](NC(=O)c1coc(n1)COc1cccc2c1ccnc2)CO
• InChI: InChI=1S/C18H19N3O4/c1-2-13(9-22)20-18(23)15-10-25-17(21-15)11-24-16-5-3-4-12-8-19-7-6-14(12)16/h3-8,10,13,22H,2,9,11H2,1H3,(H,20,23)/t13-/m0/s1
• InChIKey: OPJNTVZMOVZKKA-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.307545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9944244
• LogD (pH = 7.4): 1.0355109
• Log P: 1.0360719
• 摩尔折射率: 90.3017 cm^3
• 极化性: 35.862396 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.16
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7