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

• ChemBase编号: 830895
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: c1(C(=O)NCc2nocc2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1nocc1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H26ClN3O3/c22-15-5-6-20(19(13-15)21(26)23-14-16-9-12-27-24-16)28-18-7-10-25(11-8-18)17-3-1-2-4-17/h5-6,9,12-13,17-18H,1-4,7-8,10-11,14H2,(H,23,26)
• InChIKey: BCQPMMNBFTWUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(isoxazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.423217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.320513
• LogD (pH = 7.4): 1.0171208
• Log P: 3.045934
• 摩尔折射率: 108.6978 cm^3
• 极化性: 41.634403 Å^3
• 极化表面积: 67.6 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: 3.43
• LOG S: -5.07
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6