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

• ChemBase编号: 762255
• 分子式: C18H15N5O3S
• 平均质量: 381.4084
• 单一同位素质量: 381.08956037
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CNC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C18H15N5O3S/c19-18-22-12(10-27-18)7-21-17(24)14-8-26-16(23-14)9-25-15-3-1-2-11-6-20-5-4-13(11)15/h1-6,8,10H,7,9H2,(H2,19,22)(H,21,24)
• InChIKey: LHGPGZBMLFDDKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.025978
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.034358
• LogD (pH = 7.4): 1.1061659
• Log P: 1.1071384
• 摩尔折射率: 98.5391 cm^3
• 极化性: 38.248188 Å^3
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.33
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 6