N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 407752
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C23H22N4O3/c1-3-16-6-7-18(25-13-16)14-27(2)23(28)22-12-20(30-26-22)15-29-19-8-9-21-17(11-19)5-4-10-24-21/h4-13H,3,14-15H2,1-2H3
• InChIKey: JFJFWFSBNXFAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1111462
• LogD (pH = 7.4): 3.2109969
• Log P: 3.2123542
• 摩尔折射率: 112.4501 cm^3
• 极化性: 43.851765 Å^3
• 极化表面积: 81.35 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: 0
• Log P: 2.77
• LOG S: -4.99
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6