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

• ChemBase编号: 355607
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)Cc1nccn1C
• InChI: InChI=1S/C20H19N5O3/c1-24-9-8-22-18(24)11-25(2)20(26)16-12-28-19(23-16)13-27-17-5-3-4-14-10-21-7-6-15(14)17/h3-10,12H,11,13H2,1-2H3
• InChIKey: RDLMAYKITRWHJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3232379
• LogD (pH = 7.4): 0.89537174
• Log P: 0.9135982
• 摩尔折射率: 101.7544 cm^3
• 极化性: 39.724285 Å^3
• 极化表面积: 86.28 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: 0
• Log P: -0.83
• LOG S: -2.55
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6