N-methyl-N-(oxan-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 731014
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)CC1CCCCO1
• InChI: InChI=1S/C21H23N3O4/c1-24(12-16-8-2-3-11-26-16)21(25)17-13-28-19(23-17)14-27-18-9-4-6-15-7-5-10-22-20(15)18/h4-7,9-10,13,16H,2-3,8,11-12,14H2,1H3
• InChIKey: YOXIJVYWCUDRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-2-ylmethyl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-2-[(quinolin-8-yloxy)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): 2.258836
• LogD (pH = 7.4): 2.259749
• Log P: 2.2597606
• 摩尔折射率: 102.447 cm^3
• 极化性: 40.732613 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: -0.09
• LOG S: -3.21
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6