N-[2-(oxan-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 712314
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCCC1OCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NCCC1CCCCO1
• InChI: InChI=1S/C21H23N3O4/c25-21(23-10-8-16-5-1-2-11-26-16)19-13-28-20(24-19)14-27-17-6-7-18-15(12-17)4-3-9-22-18/h3-4,6-7,9,12-13,16H,1-2,5,8,10-11,14H2,(H,23,25)
• InChIKey: BPFLBUASUCSIAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxan-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(oxan-2-yl)ethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(6-quinolinyloxy)methyl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0439525
• LogD (pH = 7.4): 2.095338
• Log P: 2.0960443
• 摩尔折射率: 102.4157 cm^3
• 极化性: 40.726307 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.95
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7