N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 847555
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: C1(=O)N(CC(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)CCO1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CN1CCOC1=O
• InChI: InChI=1S/C25H35N3O4/c29-24(18-27-11-13-32-25(27)30)28(17-23-6-3-12-31-23)16-19-7-9-26(10-8-19)22-14-20-4-1-2-5-21(20)15-22/h1-2,4-5,19,22-23H,3,6-18H2
• InChIKey: PYPKGCHUQJWOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.359985
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3891671
• LogD (pH = 7.4): -0.12308166
• Log P: 2.0020087
• 摩尔折射率: 122.4853 cm^3
• 极化性: 47.587807 Å^3
• 极化表面积: 62.32 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: 2.93
• LOG S: -2.54
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7