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

• ChemBase编号: 414313
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: C1(=O)N(CC(=O)N(CC2CCN(C3Cc4c(C3)cccc4)CC2)CCCN(C)C)CCO1
• Canonical SMILES: CN(CCCN(C(=O)CN1CCOC1=O)CC1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H38N4O3/c1-26(2)10-5-11-28(24(30)19-29-14-15-32-25(29)31)18-20-8-12-27(13-9-20)23-16-21-6-3-4-7-22(21)17-23/h3-4,6-7,20,23H,5,8-19H2,1-2H3
• InChIKey: PYXZJKBVZAFVRU-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}-N-[3-(dimethylamino)propyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-[3-(dimethylamino)propyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-[3-(dimethylamino)propyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.385397
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.052874
• LogD (pH = 7.4): -2.3553472
• Log P: 1.6620239
• 摩尔折射率: 127.1151 cm^3
• 极化性: 49.13897 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.38
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8