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

• ChemBase编号: 667772
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C21H19N3O4/c1-14-6-7-16(28-14)11-24(2)21(25)18-12-27-20(23-18)13-26-19-5-3-4-15-10-22-9-8-17(15)19/h3-10,12H,11,13H2,1-2H3
• InChIKey: UFFBWNHXPAUSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(5-isoquinolinyloxy)methyl]-N-methyl-N-[(5-methyl-2-furyl)methyl]-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): 1.9533862
• LogD (pH = 7.4): 1.9944774
• Log P: 1.9950336
• 摩尔折射率: 102.1165 cm^3
• 极化性: 39.776806 Å^3
• 极化表面积: 81.6 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: 2.29
• LOG S: -3.24
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 6