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

• ChemBase编号: 398212
• 分子式: C23H21N3O3
• 平均质量: 387.43114
• 单一同位素质量: 387.15829155
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)CCc1ccccc1
• InChI: InChI=1S/C23H21N3O3/c1-26(13-11-17-6-3-2-4-7-17)23(27)20-15-29-22(25-20)16-28-21-9-5-8-18-14-24-12-10-19(18)21/h2-10,12,14-15H,11,13,16H2,1H3
• InChIKey: GUNLUVRWUCTMSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9822395
• LogD (pH = 7.4): 3.0233307
• Log P: 3.023887
• 摩尔折射率: 109.3309 cm^3
• 极化性: 42.987305 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.52
• LOG S: -3.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7