2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

• ChemBase编号: 789196
• 分子式: C22H29N3O6
• 平均质量: 431.48216
• 单一同位素质量: 431.20563566
• SMILES: c1(c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCCN1CCOC1=O)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C22H29N3O6/c1-29-17-4-5-19(31-16-6-9-24(10-7-16)21(27)15-2-3-15)18(14-17)20(26)23-8-11-25-12-13-30-22(25)28/h4-5,14-16H,2-3,6-13H2,1H3,(H,23,26)
• InChIKey: DJNPEILDSPBAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.710703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4590211
• LogD (pH = 7.4): 0.45902118
• Log P: 0.4590214
• 摩尔折射率: 112.0259 cm^3
• 极化性: 43.16442 Å^3
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.74
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 7