4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 555017
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2nocc2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1nocc1
• InChI: InChI=1S/C20H25N3O5/c1-26-12-9-19(24)23-10-6-18(7-11-23)28-17-4-2-15(3-5-17)20(25)21-14-16-8-13-27-22-16/h2-5,8,13,18H,6-7,9-12,14H2,1H3,(H,21,25)
• InChIKey: SPWREIGGPAKZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: N-(3-isoxazolylmethyl)-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.761463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37697265
• LogD (pH = 7.4): 0.37697294
• Log P: 0.37697297
• 摩尔折射率: 102.9038 cm^3
• 极化性: 39.07033 Å^3
• 极化表面积: 93.9 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: 0.2
• LOG S: -3.33
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 7