N-(isoquinolin-5-ylmethyl)-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 461847
• 分子式: C24H20N6O3
• 平均质量: 440.454
• 单一同位素质量: 440.15968853
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc(cc1)n1cncn1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C24H20N6O3/c1-29(13-18-4-2-3-17-12-25-10-9-22(17)18)24(31)23-11-21(33-28-23)14-32-20-7-5-19(6-8-20)30-16-26-15-27-30/h2-12,15-16H,13-14H2,1H3
• InChIKey: JLZYQBQCTGWXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2943587
• LogD (pH = 7.4): 2.4023933
• Log P: 2.4040132
• 摩尔折射率: 123.3948 cm^3
• 极化性: 47.331264 Å^3
• 极化表面积: 99.17 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: 8
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.21
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 7