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

• ChemBase编号: 443117
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCC1CN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)CNC(=O)c1noc(c1)COc1ccc(nc1)C
• InChI: InChI=1S/C19H24N4O4/c1-13-5-6-16(10-20-13)26-12-17-8-18(22-27-17)19(25)21-9-15-4-3-7-23(11-15)14(2)24/h5-6,8,10,15H,3-4,7,9,11-12H2,1-2H3,(H,21,25)
• InChIKey: XZKTXWDMIKBGKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2543959
• LogD (pH = 7.4): -0.049126823
• Log P: -0.04568344
• 摩尔折射率: 98.9325 cm^3
• 极化性: 37.417744 Å^3
• 极化表面积: 97.56 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: 1
• Log P: -0.07
• LOG S: -3.17
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6