3-(2-{[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 509395
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C(=O)CCNCCN2C(=O)OCC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCNCCN1CCOC1=O
• InChI: InChI=1S/C17H23N3O3/c21-16(7-8-18-9-11-19-12-13-23-17(19)22)20-10-3-5-14-4-1-2-6-15(14)20/h1-2,4,6,18H,3,5,7-13H2
• InChIKey: LRXGKDVCTSQWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]amino}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]amino}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.960104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0307634
• LogD (pH = 7.4): -0.54570186
• Log P: 0.99824774
• 摩尔折射率: 86.7261 cm^3
• 极化性: 33.76136 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6