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

• ChemBase编号: 596002
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)CC1CCCCO1
• InChI: InChI=1S/C21H23N3O4/c1-24(12-16-6-2-3-10-26-16)21(25)18-13-28-20(23-18)14-27-19-7-4-5-15-11-22-9-8-17(15)19/h4-5,7-9,11,13,16H,2-3,6,10,12,14H2,1H3
• InChIKey: ZGAMUHIROGBATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(oxan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(isoquinolin-5-yloxy)methyl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8322629
• LogD (pH = 7.4): 1.873354
• Log P: 1.8739103
• 摩尔折射率: 102.819 cm^3
• 极化性: 40.725506 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.24
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6