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

• ChemBase编号: 839553
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)CCC(c1ccccc1)O
• InChI: InChI=1S/C24H23N3O4/c1-27(13-11-22(28)17-6-3-2-4-7-17)24(29)21-14-19(31-26-21)16-30-23-9-5-8-18-15-25-12-10-20(18)23/h2-10,12,14-15,22,28H,11,13,16H2,1H3
• InChIKey: XGLRKXVVYQVGJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3923967
• LogD (pH = 7.4): 2.4337788
• Log P: 2.4343393
• 摩尔折射率: 116.6869 cm^3
• 极化性: 45.444843 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.97
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 8