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

• ChemBase编号: 498556
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)Cc1ccccc1
• InChI: InChI=1S/C22H19N3O3/c1-25(13-16-6-3-2-4-7-16)22(26)19-14-28-21(24-19)15-27-20-9-5-8-17-12-23-11-10-18(17)20/h2-12,14H,13,15H2,1H3
• InChIKey: DIHPLFLKYFQDNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(isoquinolin-5-yloxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-benzyl-2-[(isoquinolin-5-yloxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-benzyl-2-[(5-isoquinolinyloxy)methyl]-N-methyl-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): 2.6935782
• LogD (pH = 7.4): 2.7346694
• Log P: 2.7352257
• 摩尔折射率: 104.5759 cm^3
• 极化性: 41.14199 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.59
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6