4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 857806
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2nocc2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCc1ccon1
• InChI: InChI=1S/C20H23N3O4/c24-19(21-13-16-9-12-26-22-16)14-3-5-17(6-4-14)27-18-7-10-23(11-8-18)20(25)15-1-2-15/h3-6,9,12,15,18H,1-2,7-8,10-11,13H2,(H,21,24)
• InChIKey: SCPPDBZVRXETRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0938776
• LogD (pH = 7.4): 1.093878
• Log P: 1.093878
• 摩尔折射率: 99.1502 cm^3
• 极化性: 37.62715 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.89
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6