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

• ChemBase编号: 785919
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1coc(n1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C22H19N3O4/c1-27-17-6-2-4-15(10-17)11-24-22(26)19-13-29-21(25-19)14-28-20-7-3-5-16-12-23-9-8-18(16)20/h2-10,12-13H,11,14H2,1H3,(H,24,26)
• InChIKey: FBQCZVYIYONHDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.173386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3122308
• LogD (pH = 7.4): 2.3533156
• Log P: 2.3538783
• 摩尔折射率: 106.1424 cm^3
• 极化性: 41.815807 Å^3
• 极化表面积: 86.48 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: 3.26
• LOG S: -4.7
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6