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

• ChemBase编号: 336288
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(c1ccc(cc1)C)CC
• Canonical SMILES: CCC(c1ccc(cc1)C)NC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C24H23N3O3/c1-3-21(17-9-7-16(2)8-10-17)26-24(28)22-13-19(30-27-22)15-29-23-6-4-5-18-14-25-12-11-20(18)23/h4-14,21H,3,15H2,1-2H3,(H,26,28)
• InChIKey: DJDVLPLKUAFROY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1916146
• LogD (pH = 7.4): 4.2329917
• Log P: 4.233557
• 摩尔折射率: 114.9463 cm^3
• 极化性: 44.75445 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.12
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6