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

• ChemBase编号: 544368
• 分子式: C18H20ClN3O4
• 平均质量: 377.8221
• 单一同位素质量: 377.11423382
• SMILES: c1(C(=O)NCc2oncc2)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1ccno1)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H20ClN3O4/c1-12(23)22-8-5-14(6-9-22)25-17-3-2-13(19)10-16(17)18(24)20-11-15-4-7-21-26-15/h2-4,7,10,14H,5-6,8-9,11H2,1H3,(H,20,24)
• InChIKey: PWANSOJWKVTBDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.372572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7566552
• LogD (pH = 7.4): 0.7566553
• Log P: 0.7566557
• 摩尔折射率: 96.9555 cm^3
• 极化性: 36.601185 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.1
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5