N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)-1,3-oxazole-5-carboxamide

• ChemBase编号: 708777
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(C(=O)N(C2CCN(CC2)C)CCCOC)c(nco1)C
• Canonical SMILES: COCCCN(C(=O)c1ocnc1C)C1CCN(CC1)C
• InChI: InChI=1S/C15H25N3O3/c1-12-14(21-11-16-12)15(19)18(7-4-10-20-3)13-5-8-17(2)9-6-13/h11,13H,4-10H2,1-3H3
• InChIKey: IQTUIHXGNZFIMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-4-methyl-N-(1-methylpiperidin-4-yl)-1,3-oxazole-5-carboxamide
• 别名: N-(3-methoxypropyl)-4-methyl-N-(1-methyl-4-piperidinyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4364634
• LogD (pH = 7.4): -1.6663126
• Log P: -0.69570875
• 摩尔折射率: 81.4682 cm^3
• 极化性: 30.85541 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.34
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6