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

• ChemBase编号: 462906
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: C1(=O)N(CCNC(=O)c2cc(OC3CCN(C(=O)C4CC4)CC3)ccc2)CCO1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCCN1CCOC1=O)C1CC1
• InChI: InChI=1S/C21H27N3O5/c25-19(22-8-11-24-12-13-28-21(24)27)16-2-1-3-18(14-16)29-17-6-9-23(10-7-17)20(26)15-4-5-15/h1-3,14-15,17H,4-13H2,(H,22,25)
• InChIKey: VRHBCZYJVZXZDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.583873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61669225
• LogD (pH = 7.4): 0.6166926
• Log P: 0.61669266
• 摩尔折射率: 105.5627 cm^3
• 极化性: 40.61677 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: 0.2
• LOG S: -3.82
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 7