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

• ChemBase编号: 706435
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)C(NC(=O)c1coc(n1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H26N4O3/c1-15(16-7-10-26(2)11-8-16)24-22(27)19-13-29-21(25-19)14-28-20-5-3-4-17-12-23-9-6-18(17)20/h3-6,9,12-13,15-16H,7-8,10-11,14H2,1-2H3,(H,24,27)
• InChIKey: VZWGGHQHKOLMOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3370495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5738598
• LogD (pH = 7.4): 0.038667016
• Log P: 1.6910584
• 摩尔折射率: 109.7545 cm^3
• 极化性: 43.39563 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.01
• LOG S: -2.94
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6