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

• ChemBase编号: 342136
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)CC1CCOCC1
• InChI: InChI=1S/C21H23N3O4/c1-24(13-15-6-9-26-10-7-15)21(25)19-11-17(28-23-19)14-27-20-4-2-3-16-12-22-8-5-18(16)20/h2-5,8,11-12,15H,6-7,9-10,13-14H2,1H3
• InChIKey: WJJZFOWZHFUYNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6600857
• LogD (pH = 7.4): 1.7014676
• Log P: 1.7020282
• 摩尔折射率: 104.5399 cm^3
• 极化性: 40.72985 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: 1.09
• LOG S: -3.38
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6