N-(3-chloro-4-methoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 319903
• 分子式: C16H20ClN3O4
• 平均质量: 353.8007
• 单一同位素质量: 353.11423382
• SMILES: C(=O)(N1CCC(N2C(=O)OCC2)CC1)Nc1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C16H20ClN3O4/c1-23-14-3-2-11(10-13(14)17)18-15(21)19-6-4-12(5-7-19)20-8-9-24-16(20)22/h2-3,10,12H,4-9H2,1H3,(H,18,21)
• InChIKey: GGEHOWBPEUWZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.69483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4726028
• LogD (pH = 7.4): 1.4726026
• Log P: 1.4726028
• 摩尔折射率: 90.036 cm^3
• 极化性: 34.201553 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.15
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3