N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 338591
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC1CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)CNC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C20H28N4O4/c1-15-5-6-17(12-21-15)27-14-18-10-19(23-28-18)20(25)22-11-16-4-3-7-24(13-16)8-9-26-2/h5-6,10,12,16H,3-4,7-9,11,13-14H2,1-2H3,(H,22,25)
• InChIKey: NHGAVORUXNAGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-{[1-(2-methoxyethyl)-3-piperidinyl]methyl}-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.17675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.541923
• LogD (pH = 7.4): -0.6264969
• Log P: 0.6804467
• 摩尔折射率: 105.7048 cm^3
• 极化性: 40.237026 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.51
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 8