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

• ChemBase编号: 502484
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N(C2CCN(CC2)C)C)nc(oc1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H24N4O3/c1-24-10-7-16(8-11-24)25(2)21(26)18-13-28-20(23-18)14-27-19-5-3-4-15-12-22-9-6-17(15)19/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3
• InChIKey: OOZLMRNBPYMCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(1-methylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(1-methylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(1-methylpiperidin-4-yl)-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): -1.8140618
• LogD (pH = 7.4): -0.01038391
• Log P: 1.0375587
• 摩尔折射率: 105.4144 cm^3
• 极化性: 41.554054 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.26
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5