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

• ChemBase编号: 387223
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: C1(=O)N(CC(=O)N2CC(CCC(=O)Nc3c(cc(cc3)OC)C)CCC2)CCO1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C21H29N3O5/c1-15-12-17(28-2)6-7-18(15)22-19(25)8-5-16-4-3-9-23(13-16)20(26)14-24-10-11-29-21(24)27/h6-7,12,16H,3-5,8-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: JXSCLUKVZGQKSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.98801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5575094
• LogD (pH = 7.4): 1.5575093
• Log P: 1.5575094
• 摩尔折射率: 108.8768 cm^3
• 极化性: 41.457245 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 1.4
• LOG S: -3.67
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6