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

• ChemBase编号: 396041
• 分子式: C23H21N3O5
• 平均质量: 419.42994
• 单一同位素质量: 419.14812079
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2noc(c2)COc2cccc3c2ccnc3)ccc1OC
• InChI: InChI=1S/C23H21N3O5/c1-28-21-7-6-15(10-22(21)29-2)12-25-23(27)19-11-17(31-26-19)14-30-20-5-3-4-16-13-24-9-8-18(16)20/h3-11,13H,12,14H2,1-2H3,(H,25,27)
• InChIKey: MICFLJJRVRWWQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.160777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4237533
• LogD (pH = 7.4): 2.4651287
• Log P: 2.4656959
• 摩尔折射率: 113.8887 cm^3
• 极化性: 44.34545 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.06
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6