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

• ChemBase编号: 379153
• 分子式: C17H20ClN3O5S
• 平均质量: 413.8758
• 单一同位素质量: 413.08121944
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCc3nocc3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NCc1nocc1
• InChI: InChI=1S/C17H20ClN3O5S/c1-27(23,24)21-7-4-14(5-8-21)26-16-3-2-12(10-15(16)18)17(22)19-11-13-6-9-25-20-13/h2-3,6,9-10,14H,4-5,7-8,11H2,1H3,(H,19,22)
• InChIKey: KSEQZKXPMWJKJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41316503
• LogD (pH = 7.4): 0.41316524
• Log P: 0.41316527
• 摩尔折射率: 100.1568 cm^3
• 极化性: 38.95748 Å^3
• 极化表面积: 101.74 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: 7
• 质子供体: 1
• Log P: 0.89
• LOG S: -4.46
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5