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

• ChemBase编号: 584700
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H17N3O3/c1-3-9-21(2)18(22)15-11-24-17(20-15)12-23-16-6-4-5-13-10-19-8-7-14(13)16/h3-8,10-11H,1,9,12H2,2H3
• InChIKey: RGZJHPINPPLEPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(prop-2-en-1-yl)-1,3-oxazole-4-carboxamide
• 别名: N-allyl-2-[(isoquinolin-5-yloxy)methyl]-N-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): 1.7003549
• LogD (pH = 7.4): 1.7414461
• Log P: 1.7420024
• 摩尔折射率: 89.126 cm^3
• 极化性: 34.98919 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.04
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6