N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 396452
• 分子式: C16H27N3O4
• 平均质量: 325.40328
• 单一同位素质量: 325.20015636
• SMILES: C1(=O)N(CC(=O)NCCC2CN(C3CCCC3)CCO2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCCC1OCCN(C1)C1CCCC1
• InChI: InChI=1S/C16H27N3O4/c20-15(12-19-8-10-23-16(19)21)17-6-5-14-11-18(7-9-22-14)13-3-1-2-4-13/h13-14H,1-12H2,(H,17,20)
• InChIKey: SEFMZRKAHLXRBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[2-(4-cyclopentylmorpholin-2-yl)ethyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.491725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5869074
• LogD (pH = 7.4): -0.81287265
• Log P: 0.0341195
• 摩尔折射率: 84.7598 cm^3
• 极化性: 33.402855 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.02
• LOG S: -2.9
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6