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

• ChemBase编号: 407537
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H20N4O3/c1-22(2)9-8-20-18(23)15-11-25-17(21-15)12-24-16-5-3-4-13-10-19-7-6-14(13)16/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,23)
• InChIKey: BJAWQFQERORAAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.201514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.123673
• LogD (pH = 7.4): -0.3340048
• Log P: 0.80572104
• 摩尔折射率: 93.0857 cm^3
• 极化性: 36.758884 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.88
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7