2-(dimethyl-1,2-oxazol-4-yl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 471216
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: c1(CC(=O)N(C2CCN(CC2)C)CCCOC)c(onc1C)C
• Canonical SMILES: COCCCN(C(=O)Cc1c(C)noc1C)C1CCN(CC1)C
• InChI: InChI=1S/C17H29N3O3/c1-13-16(14(2)23-18-13)12-17(21)20(8-5-11-22-4)15-6-9-19(3)10-7-15/h15H,5-12H2,1-4H3
• InChIKey: FQXMDYALBSBUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8586912
• LogD (pH = 7.4): -1.1016392
• Log P: -0.013329128
• 摩尔折射率: 91.5244 cm^3
• 极化性: 34.649807 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.04
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7