N-(3-methylphenyl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 624006
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(=O)N(CC(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)CCO1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C20H27N3O4/c1-15-3-2-4-17(13-15)21-18(24)6-5-16-7-9-22(10-8-16)19(25)14-23-11-12-27-20(23)26/h2-4,13,16H,5-12,14H2,1H3,(H,21,24)
• InChIKey: ZTVFKOWFYSSIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-(3-methylphenyl)-3-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.218717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6372269
• LogD (pH = 7.4): 1.6372268
• Log P: 1.6372269
• 摩尔折射率: 102.4906 cm^3
• 极化性: 38.917297 Å^3
• 极化表面积: 78.95 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: 1.97
• LOG S: -3.97
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6