N-methyl-N-(oxan-2-ylmethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 859137
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)CC1CCCCO1
• InChI: InChI=1S/C21H23N3O4/c1-24(13-16-8-2-3-11-26-16)21(25)18-12-17(28-23-18)14-27-19-9-4-6-15-7-5-10-22-20(15)19/h4-7,9-10,12,16H,2-3,8,11,13-14H2,1H3
• InChIKey: UMAINVJDKJQTSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxan-2-ylmethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(oxan-2-ylmethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-[(8-quinolinyloxy)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5283175
• LogD (pH = 7.4): 2.5292375
• Log P: 2.5292492
• 摩尔折射率: 103.7301 cm^3
• 极化性: 40.736958 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: 2.36
• LOG S: -3.96
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6