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

• ChemBase编号: 632846
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)CC1CCCO1
• InChI: InChI=1S/C20H21N3O4/c1-23(11-15-5-3-9-25-15)20(24)17-12-27-19(22-17)13-26-18-6-2-4-14-10-21-8-7-16(14)18/h2,4,6-8,10,12,15H,3,5,9,11,13H2,1H3
• InChIKey: DNAGCNVMFXYDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(tetrahydrofuran-2-ylmethyl)-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): 1.3876941
• LogD (pH = 7.4): 1.4287853
• Log P: 1.4293416
• 摩尔折射率: 98.218 cm^3
• 极化性: 38.886723 Å^3
• 极化表面积: 77.69 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: -0.62
• LOG S: -2.66
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6