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

• ChemBase编号: 537074
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CCC(C)C)C
• Canonical SMILES: CC(CCN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)C)C
• InChI: InChI=1S/C20H23N3O3/c1-14(2)8-10-23(3)20(24)17-12-26-19(22-17)13-25-18-6-4-5-15-11-21-9-7-16(15)18/h4-7,9,11-12,14H,8,10,13H2,1-3H3
• InChIKey: QPEXKVCQVUNPGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5800233
• LogD (pH = 7.4): 2.6211145
• Log P: 2.6216707
• 摩尔折射率: 98.3855 cm^3
• 极化性: 38.913742 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7